(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride

C80H104Cl5N15O10 — CID 160721807

IUPAC(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.Cl.O=C(O)c1cccnc1Cl.O=C(c1cccnc1Cl)N1CCCCC1.O=C(c1cccnc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O.C17H18ClN3O.C15H20ClN3O3.C11H13ClN2O.C9H18N2O2.C6H4ClNO2.ClH/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;18-16-15(7-4-8-19-16)17(22)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;1-15(2,3)22-14(21)19-9-7-18(8-10-19)13(20)11-5-4-6-17-12(11)16;12-10-9(5-4-6-13-10)11(15)14-7-2-1-3-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-4(6(9)10)2-1-3-8-5;/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);1-8H,9-13H2;4-6H,7-10H2,1-3H3;4-6H,1-3,7-8H2;10H,4-7H2,1-3H3;1-3H,(H,9,10);1H
InChIKeyAQGUSZBISWWHPU-UHFFFAOYSA-N
MW1613.07 g/mol
LogP13.66
Rot. Bonds13

About (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride

(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride (PubChem CID 160721807) has the molecular formula C80H104Cl5N15O10 and a molecular weight of 1613.07 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride
PubChem CID160721807
Molecular FormulaC80H104Cl5N15O10
Molecular Weight1613.07 g/mol
Exact Mass1609.65
IUPAC Name(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.Cl.O=C(O)c1cccnc1Cl.O=C(c1cccnc1Cl)N1CCCCC1.O=C(c1cccnc1Cl)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H30N4O.C17H18ClN3O.C15H20ClN3O3.C11H13ClN2O.C9H18N2O2.C6H4ClNO2.ClH/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;18-16-15(7-4-8-19-16)17(22)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;1-15(2,3)22-14(21)19-9-7-18(8-10-19)13(20)11-5-4-6-17-12(11)16;12-10-9(5-4-6-13-10)11(15)14-7-2-1-3-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-4(6(9)10)2-1-3-8-5;/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);1-8H,9-13H2;4-6H,7-10H2,1-3H3;4-6H,1-3,7-8H2;10H,4-7H2,1-3H3;1-3H,(H,9,10);1H
InChIKeyAQGUSZBISWWHPU-UHFFFAOYSA-N
XLogP13.66
TPSA272.61 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.07
LogP ≤ 513.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride?
The IUPAC name of (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride (CID 160721807) is (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride?
The canonical SMILES for (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccnc2Cl)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)CCNc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1.Cl.O=C(O)c1cccnc1Cl.O=C(c1cccnc1Cl)N1CCCCC1.O=C(c1cccnc1Cl)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride?
The InChIKey is AQGUSZBISWWHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.C17H18ClN3O.C15H20ClN3O3.C11H13ClN2O.C9H18N2O2.C6H4ClNO2.ClH/c1-18(2)10-12-24-21-20(9-6-11-23-21)22(27)26-15-13-25(14-16-26)17-19-7-4-3-5-8-19;18-16-15(7-4-8-19-16)17(22)21-11-9-20(10-12-21)13-14-5-2-1-3-6-14;1-15(2,3)22-14(21)19-9-7-18(8-10-19)13(20)11-5-4-6-17-12(11)16;12-10-9(5-4-6-13-10)11(15)14-7-2-1-3-8-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;7-5-4(6(9)10)2-1-3-8-5;/h3-9,11,18H,10,12-17H2,1-2H3,(H,23,24);1-8H,9-13H2;4-6H,7-10H2,1-3H3;4-6H,1-3,7-8H2;10H,4-7H2,1-3H3;1-3H,(H,9,10);1H.
What are the key properties of (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride?
(4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride has a molecular weight of 1613.07 g/mol, XLogP of 13.66, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-(2-chloro-3-pyridinyl)methanone;(4-benzylpiperazin-1-yl)-[2-(3-methylbutylamino)-3-pyridinyl]methanone;tert-butyl 4-(2-chloropyridine-3-carbonyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloropyridine-3-carboxylic acid;(2-chloro-3-pyridinyl)-piperidin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 160721807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).