(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide

C17H25N3O — CID 103813730

IUPAC(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)[C@H]1CCCN1
InChIInChI=1S/C17H25N3O/c21-17(16-6-5-11-18-16)19-14-7-9-15(10-8-14)20-12-3-1-2-4-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21)/t16-/m1/s1
InChIKeyRIHAWTUZAUEYSU-MRXNPFEDSA-N
MW287.41 g/mol
LogP2.76
Rot. Bonds3

About (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide

(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 103813730) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
PubChem CID103813730
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)[C@H]1CCCN1
InChIInChI=1S/C17H25N3O/c21-17(16-6-5-11-18-16)19-14-7-9-15(10-8-14)20-12-3-1-2-4-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21)/t16-/m1/s1
InChIKeyRIHAWTUZAUEYSU-MRXNPFEDSA-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-pyrrolidin-1-ylphenyl)pyrrolidine-2-carboxamide
CID 93029701
N-(4-pyrrolidin-1-ylphenyl)azepane-2-carboxamide
CID 64562834
N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 60710547
(2R)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813194
(2S)-N-(4-morpholin-4-ylphenyl)piperidine-2-carboxamide
CID 103813196
N-(4-aminophenyl)pyrrolidine-2-carboxamide
CID 22034800
(2S)-N-(4-acetamidophenyl)pyrrolidine-2-carboxamide
CID 22691413
(2R)-N-(4-chlorophenyl)pyrrolidine-2-carboxamide
CID 7183288
(2R)-N-[4-(carbamoylamino)phenyl]pyrrolidine-2-carboxamide
CID 103794450
(2R)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 28881297
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
(2R)-N-[4-(triazol-2-yl)phenyl]piperidine-2-carboxamide
CID 103809385

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide (CID 103813730) is (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(N2CCCCCC2)cc1)[C@H]1CCCN1.
What is the InChIKey of (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is RIHAWTUZAUEYSU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O/c21-17(16-6-5-11-18-16)19-14-7-9-15(10-8-14)20-12-3-1-2-4-13-20/h7-10,16,18H,1-6,11-13H2,(H,19,21)/t16-/m1/s1.
What are the key properties of (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide?
(2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-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 (2R)-N-[4-(azepan-1-yl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 103813730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).