3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine

C67H98Cl4N12O4 — CID 159909453

IUPAC3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine
SMILESC.C.C1CCN(CCC2CCNCC2)CC1.Nc1cccnc1N1CCC(CCN2CCCCC2)CC1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Cl)c1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C24H31ClN4O.C17H28N4.C12H24N2.C7H4Cl2O.C5H3ClN2O2.2CH4/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;18-16-5-4-9-19-17(16)21-13-7-15(8-14-21)6-12-20-10-2-1-3-11-20;1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12;8-6-3-1-2-5(4-6)7(9)10;6-5-4(8(9)10)2-1-3-7-5;;/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-5,9,15H,1-3,6-8,10-14,18H2;12-13H,1-11H2;1-4H;1-3H;2*1H4
InChIKeyNWZNDMVIZNTBFY-UHFFFAOYSA-N
MW1277.41 g/mol
LogP15.33
Rot. Bonds15

About 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine

3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine (PubChem CID 159909453) has the molecular formula C67H98Cl4N12O4 and a molecular weight of 1277.41 g/mol. Its IUPAC name is 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine.

Molecular Properties

Compound Name3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine
PubChem CID159909453
Molecular FormulaC67H98Cl4N12O4
Molecular Weight1277.41 g/mol
Exact Mass1274.66
IUPAC Name3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine
SMILESC.C.C1CCN(CCC2CCNCC2)CC1.Nc1cccnc1N1CCC(CCN2CCCCC2)CC1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Cl)c1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C24H31ClN4O.C17H28N4.C12H24N2.C7H4Cl2O.C5H3ClN2O2.2CH4/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;18-16-5-4-9-19-17(16)21-13-7-15(8-14-21)6-12-20-10-2-1-3-11-20;1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12;8-6-3-1-2-5(4-6)7(9)10;6-5-4(8(9)10)2-1-3-7-5;;/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-5,9,15H,1-3,6-8,10-14,18H2;12-13H,1-11H2;1-4H;1-3H;2*1H4
InChIKeyNWZNDMVIZNTBFY-UHFFFAOYSA-N
XLogP15.33
TPSA182.23 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.41
LogP ≤ 515.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine?
The IUPAC name of 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine (CID 159909453) is 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine.
What is the SMILES notation for 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine?
The canonical SMILES for 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine is C.C.C1CCN(CCC2CCNCC2)CC1.Nc1cccnc1N1CCC(CCN2CCCCC2)CC1.O=C(Cl)c1cccc(Cl)c1.O=C(Nc1cccnc1N1CCC(CCN2CCCCC2)CC1)c1cccc(Cl)c1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine?
The InChIKey is NWZNDMVIZNTBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O.C17H28N4.C12H24N2.C7H4Cl2O.C5H3ClN2O2.2CH4/c25-21-7-4-6-20(18-21)24(30)27-22-8-5-12-26-23(22)29-16-10-19(11-17-29)9-15-28-13-2-1-3-14-28;18-16-5-4-9-19-17(16)21-13-7-15(8-14-21)6-12-20-10-2-1-3-11-20;1-2-9-14(10-3-1)11-6-12-4-7-13-8-5-12;8-6-3-1-2-5(4-6)7(9)10;6-5-4(8(9)10)2-1-3-7-5;;/h4-8,12,18-19H,1-3,9-11,13-17H2,(H,27,30);4-5,9,15H,1-3,6-8,10-14,18H2;12-13H,1-11H2;1-4H;1-3H;2*1H4.
What are the key properties of 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine?
3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine has a molecular weight of 1277.41 g/mol, XLogP of 15.33, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorobenzoyl chloride;2-chloro-3-nitropyridine;3-chloro-N-[2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]-3-pyridinyl]benzamide;methane;1-(2-piperidin-4-ylethyl)piperidine;2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]pyridin-3-amine is sourced from PubChem (CID 159909453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).