propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate

C47H56N8O5 — CID 89388265

IUPACpropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1.CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(NC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30N4O3.C20H26N4O2/c1-20(2)34-27(33)24-12-7-13-28-25(24)31-16-14-30(15-17-31)19-21-8-6-11-23(18-21)29-26(32)22-9-4-3-5-10-22;1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,32);3-9,15H,10-14,21H2,1-2H3
InChIKeyVOFHJAZYXZLDSQ-UHFFFAOYSA-N
MW813.02 g/mol
LogP6.77
Rot. Bonds12

About propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 89388265) has the molecular formula C47H56N8O5 and a molecular weight of 813.02 g/mol. Its IUPAC name is propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
PubChem CID89388265
Molecular FormulaC47H56N8O5
Molecular Weight813.02 g/mol
Exact Mass812.44
IUPAC Namepropan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1.CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(NC(=O)c3ccccc3)c2)CC1
InChIInChI=1S/C27H30N4O3.C20H26N4O2/c1-20(2)34-27(33)24-12-7-13-28-25(24)31-16-14-30(15-17-31)19-21-8-6-11-23(18-21)29-26(32)22-9-4-3-5-10-22;1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,32);3-9,15H,10-14,21H2,1-2H3
InChIKeyVOFHJAZYXZLDSQ-UHFFFAOYSA-N
XLogP6.77
TPSA146.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.02
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 89388265) is propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cccnc1N1CCN(Cc2ccc(N)cc2)CC1.CC(C)OC(=O)c1cccnc1N1CCN(Cc2cccc(NC(=O)c3ccccc3)c2)CC1.
What is the InChIKey of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is VOFHJAZYXZLDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3.C20H26N4O2/c1-20(2)34-27(33)24-12-7-13-28-25(24)31-16-14-30(15-17-31)19-21-8-6-11-23(18-21)29-26(32)22-9-4-3-5-10-22;1-15(2)26-20(25)18-4-3-9-22-19(18)24-12-10-23(11-13-24)14-16-5-7-17(21)8-6-16/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,32);3-9,15H,10-14,21H2,1-2H3.
What are the key properties of propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 813.02 g/mol, XLogP of 6.77, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[4-[(4-aminophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[(3-benzamidophenyl)methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 89388265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).