N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide

C28H36N4O2 — CID 157036127

IUPACN-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C28H36N4O2/c1-30-17-18-32(26(20-30)21-9-5-4-6-10-21)28(34)24-14-13-23(29-27(33)22-11-12-22)19-25(24)31-15-7-2-3-8-16-31/h4-6,9-10,13-14,19,22,26H,2-3,7-8,11-12,15-18,20H2,1H3,(H,29,33)
InChIKeyFQQVLYXXQCBUQV-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.54
Rot. Bonds5

About N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide

N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide (PubChem CID 157036127) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
PubChem CID157036127
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
SMILESCN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)C(c2ccccc2)C1
InChIInChI=1S/C28H36N4O2/c1-30-17-18-32(26(20-30)21-9-5-4-6-10-21)28(34)24-14-13-23(29-27(33)22-11-12-22)19-25(24)31-15-7-2-3-8-16-31/h4-6,9-10,13-14,19,22,26H,2-3,7-8,11-12,15-18,20H2,1H3,(H,29,33)
InChIKeyFQQVLYXXQCBUQV-UHFFFAOYSA-N
XLogP4.54
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(2S)-4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160110
N-[4-[2-(4-fluorophenyl)-4-methylpiperazine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 167526089
N-[3-(azepan-1-yl)-4-(4-methyl-2-pyridin-2-ylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036238
N-[4-[(2S)-2-phenylpyrrolidine-1-carbonyl]-3-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 170160660
N-[3-(dimethylamino)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 157036333
N-[3-(azepan-1-yl)-4-[2-(hydroxymethyl)-4-methylpiperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 157036289
4-(4-methyl-2-phenylpiperazine-1-carbonyl)-3-pyrrolidin-1-ylbenzonitrile
CID 167526111
N-[4-[4-methyl-2-(3-methylphenyl)piperazine-1-carbonyl]-3-(2-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]cyclopropanecarboxamide;molecular hydrogen
CID 157036321
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 157036360
tert-butyl 4-[4-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzoyl]-3-(1-methylpyrazol-4-yl)piperazine-1-carboxylate
CID 167526010
tert-butyl 4-[2-(azepan-1-yl)-4-(cyclopropanecarbonylamino)benzoyl]-3-pyridin-2-ylpiperazine-1-carboxylate
CID 157036076

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide (CID 157036127) is N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide is CN1CCN(C(=O)c2ccc(NC(=O)C3CC3)cc2N2CCCCCC2)C(c2ccccc2)C1.
What is the InChIKey of N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
The InChIKey is FQQVLYXXQCBUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-30-17-18-32(26(20-30)21-9-5-4-6-10-21)28(34)24-14-13-23(29-27(33)22-11-12-22)19-25(24)31-15-7-2-3-8-16-31/h4-6,9-10,13-14,19,22,26H,2-3,7-8,11-12,15-18,20H2,1H3,(H,29,33).
What are the key properties of N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide?
N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)-4-(4-methyl-2-phenylpiperazine-1-carbonyl)phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 157036127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).