4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one

C17H25N3O — CID 168660723

IUPAC4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(N3CCCCCC3)cc2)C1
InChIInChI=1S/C17H25N3O/c18-12-14-11-17(21)20(13-14)16-7-5-15(6-8-16)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-13,18H2
InChIKeyWKOWZDBBRUIQGX-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.38
Rot. Bonds3

About 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one

4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one (PubChem CID 168660723) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
PubChem CID168660723
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one
SMILESNCC1CC(=O)N(c2ccc(N3CCCCCC3)cc2)C1
InChIInChI=1S/C17H25N3O/c18-12-14-11-17(21)20(13-14)16-7-5-15(6-8-16)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-13,18H2
InChIKeyWKOWZDBBRUIQGX-UHFFFAOYSA-N
XLogP2.38
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.38
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

4-amino-1-(4-pyrrolidin-1-ylphenyl)pyrrolidin-2-one;dihydrochloride
CID 138958614
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 168660647
4-(aminomethyl)-1-(4-phenyldiazenylphenyl)pyrrolidin-2-one
CID 168660724
4-(bromomethyl)-1-(4-morpholin-4-ylphenyl)pyrrolidin-2-one
CID 168505583
4-(piperidine-1-carbonyl)-1-(4-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 113189848
4-(aminomethyl)-1-(3-oxo-1,2-dihydroinden-5-yl)pyrrolidin-2-one
CID 168661104
1-(3-piperidin-1-ylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672180
4-(chloromethyl)-1-(3-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168509498
6-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]naphthalene-2-carboxylic acid
CID 168661200
4-(aminomethyl)-1-[4-(2-methoxyethoxy)phenyl]pyrrolidin-2-one
CID 112514915
5-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2,3-dihydroisoindol-1-one
CID 168660659
4-(aminomethyl)-1-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidin-2-one
CID 168660067

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one (CID 168660723) is 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one is NCC1CC(=O)N(c2ccc(N3CCCCCC3)cc2)C1.
What is the InChIKey of 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one?
The InChIKey is WKOWZDBBRUIQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c18-12-14-11-17(21)20(13-14)16-7-5-15(6-8-16)19-9-3-1-2-4-10-19/h5-8,14H,1-4,9-13,18H2.
What are the key properties of 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one?
4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one has a molecular weight of 287.41 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-[4-(azepan-1-yl)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168660723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).