2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

C22H32N4O2 — CID 109140745

IUPAC2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CC3C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H32N4O2/c1-24-12-14-25(15-13-24)18-8-6-17(7-9-18)23-21(27)19-16-20(19)22(28)26-10-4-2-3-5-11-26/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,27)
InChIKeyPKJBXLWBZZVPCB-UHFFFAOYSA-N
MW384.52 g/mol
LogP2.42
Rot. Bonds4

About 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide

2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (PubChem CID 109140745) has the molecular formula C22H32N4O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
PubChem CID109140745
Molecular FormulaC22H32N4O2
Molecular Weight384.52 g/mol
Exact Mass384.25
IUPAC Name2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CC3C(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C22H32N4O2/c1-24-12-14-25(15-13-24)18-8-6-17(7-9-18)23-21(27)19-16-20(19)22(28)26-10-4-2-3-5-11-26/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,27)
InChIKeyPKJBXLWBZZVPCB-UHFFFAOYSA-N
XLogP2.42
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylpiperazine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 109134764
2-(morpholine-4-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)cyclopropane-1-carboxamide
CID 109133407
1-N-(4-fluorophenyl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109142764
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
2-(azepane-1-carbonyl)-N-phenylcyclopropane-1-carboxamide
CID 109140677
N-(4-methoxyphenyl)-2-(4-methylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134248
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
2-(piperidine-1-carbonyl)-N-(4-propan-2-yloxyphenyl)cyclopropane-1-carboxamide
CID 109132303
2-N-(2-methoxyethyl)-1-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109133046
N-(4-methoxyphenyl)-2-(4-phenylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109138442
1-N-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-N-phenylcyclopropane-1,2-dicarboxamide
CID 109141275
N-[4-(diethylamino)phenyl]-2-(pyrrolidine-1-carbonyl)cyclopropane-1-carboxamide
CID 109131939

Frequently Asked Questions

What is the IUPAC name of 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide (CID 109140745) is 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is CN1CCN(c2ccc(NC(=O)C3CC3C(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is PKJBXLWBZZVPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2/c1-24-12-14-25(15-13-24)18-8-6-17(7-9-18)23-21(27)19-16-20(19)22(28)26-10-4-2-3-5-11-26/h6-9,19-20H,2-5,10-16H2,1H3,(H,23,27).
What are the key properties of 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide?
2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 109140745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).