N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide

C17H25N3O — CID 64562834

IUPACN-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)C1CCCCCN1
InChIInChI=1S/C17H25N3O/c21-17(16-6-2-1-3-11-18-16)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21)
InChIKeyOQANIKIOULQYJV-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.76
Rot. Bonds3

About N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide

N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide (PubChem CID 64562834) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
PubChem CID64562834
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)C1CCCCCN1
InChIInChI=1S/C17H25N3O/c21-17(16-6-2-1-3-11-18-16)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21)
InChIKeyOQANIKIOULQYJV-UHFFFAOYSA-N
XLogP2.76
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
CID 103813730
(2R)-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 93029701
(2R)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813194
(2S)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813196
N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 60710547
(2R)-N-[4-(triazol-2-yl)phenyl]piperidine-2-carboxamide
CID 103809385
(2S)-N-[4-(triazol-2-yl)phenyl]piperidine-2-carboxamide
CID 103809386
N-[4-(2-oxopyrrolidin-1-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119270698
(2S)-N-(4-bromophenyl)piperidine-2-carboxamide;hydrochloride
CID 119670350
(2R)-N-(4-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119670939
N-pyridin-4-ylazocane-2-carboxamide
CID 114240041
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide (CID 64562834) is N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)C1CCCCCN1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide?
The InChIKey is OQANIKIOULQYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(16-6-2-1-3-11-18-16)19-14-7-9-15(10-8-14)20-12-4-5-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide?
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide is sourced from PubChem (CID 64562834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).