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

C17H25N3O — CID 108991070

IUPACN-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C17H25N3O/c21-17(20-13-3-1-2-4-14-20)18-15-7-9-16(10-8-15)19-11-5-6-12-19/h7-10H,1-6,11-14H2,(H,18,21)
InChIKeyJYMVGHHFIASUAZ-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.69
Rot. Bonds2

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

N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide (PubChem CID 108991070) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
PubChem CID108991070
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide
SMILESO=C(Nc1ccc(N2CCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C17H25N3O/c21-17(20-13-3-1-2-4-14-20)18-15-7-9-16(10-8-15)19-11-5-6-12-19/h7-10H,1-6,11-14H2,(H,18,21)
InChIKeyJYMVGHHFIASUAZ-UHFFFAOYSA-N
XLogP3.69
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]azepane-1-carboxamide
CID 108991074
N-(4-piperazin-1-ylphenyl)pyrrolidine-1-carboxamide
CID 79160722
N-[4-(4-methylpiperidin-1-yl)phenyl]piperidine-1-carboxamide
CID 108987931
N-[4-(4-methylpiperidin-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 108987878
4-tert-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113110355
4-(2-methylphenyl)-N-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111071
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465
N,4-bis(4-methylphenyl)piperazine-1-carboxamide
CID 113111254
N-(4-pyrrolidin-1-ylphenyl)-4-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113112439
4-butyl-N-(4-pyrrolidin-1-ylphenyl)piperazine-1-carboxamide
CID 113103823
4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 39732858

Frequently Asked Questions

What is the IUPAC name of N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide (CID 108991070) is N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide is O=C(Nc1ccc(N2CCCC2)cc1)N1CCCCCC1.
What is the InChIKey of N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide?
The InChIKey is JYMVGHHFIASUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(20-13-3-1-2-4-14-20)18-15-7-9-16(10-8-15)19-11-5-6-12-19/h7-10H,1-6,11-14H2,(H,18,21).
What are the key properties of N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide?
N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide has a molecular weight of 287.41 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyrrolidin-1-ylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 108991070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).