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

C18H28N4O — CID 108991074

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C18H28N4O/c1-20-12-14-21(15-13-20)17-8-6-16(7-9-17)19-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-15H2,1H3,(H,19,23)
InChIKeyJAEXANPVTLSHEE-UHFFFAOYSA-N
MW316.45 g/mol
LogP2.85
Rot. Bonds2

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

N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide (PubChem CID 108991074) has the molecular formula C18H28N4O and a molecular weight of 316.45 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
PubChem CID108991074
Molecular FormulaC18H28N4O
Molecular Weight316.45 g/mol
Exact Mass316.23
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)N3CCCCCC3)cc2)CC1
InChIInChI=1S/C18H28N4O/c1-20-12-14-21(15-13-20)17-8-6-16(7-9-17)19-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-15H2,1H3,(H,19,23)
InChIKeyJAEXANPVTLSHEE-UHFFFAOYSA-N
XLogP2.85
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
CID 108991070
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-phenylpiperazine-1-carboxamide
CID 108989553
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 79160722
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
2-(azepane-1-carbonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxamide
CID 109140745
4-(2-methoxyethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]piperazine-1-carboxamide
CID 113105001
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
4-tert-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110355
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110409810

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide (CID 108991074) is N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide is CN1CCN(c2ccc(NC(=O)N3CCCCCC3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide?
The InChIKey is JAEXANPVTLSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O/c1-20-12-14-21(15-13-20)17-8-6-16(7-9-17)19-18(23)22-10-4-2-3-5-11-22/h6-9H,2-5,10-15H2,1H3,(H,19,23).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide has a molecular weight of 316.45 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide is sourced from PubChem (CID 108991074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).