4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one

C25H31N3O3 — CID 55918774

IUPAC4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CCCN(C(=O)C3CC(=O)N(CCc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-23-10-8-22(9-11-23)26-13-5-14-27(17-16-26)25(30)21-18-24(29)28(19-21)15-12-20-6-3-2-4-7-20/h2-4,6-11,21H,5,12-19H2,1H3
InChIKeyAEAHQYLBKIKRQB-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.83
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one

4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one (PubChem CID 55918774) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
PubChem CID55918774
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
SMILESCOc1ccc(N2CCCN(C(=O)C3CC(=O)N(CCc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C25H31N3O3/c1-31-23-10-8-22(9-11-23)26-13-5-14-27(17-16-26)25(30)21-18-24(29)28(19-21)15-12-20-6-3-2-4-7-20/h2-4,6-11,21H,5,12-19H2,1H3
InChIKeyAEAHQYLBKIKRQB-UHFFFAOYSA-N
XLogP2.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-(4-phenylpiperazine-1-carbonyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 113185297
(3R)-1-[2-(4-methoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 972679
4-[4-(2-methylphenyl)piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 53181871
(4S)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-methylpiperidin-2-one
CID 94631489
4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 113184636
1-(furan-2-ylmethyl)-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 51148502
4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1-(oxolan-2-ylmethyl)pyrrolidin-2-one
CID 113182712
1-(2-phenylethyl)-4-(4-pyridin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 51143749
(5S)-5-(4-acetylpiperazine-1-carbonyl)-1-[2-(4-methoxyphenyl)ethyl]piperidin-2-one
CID 26334745
(4S)-4-(4-phenyl-1,4-diazepane-1-carbonyl)-1-(pyridin-4-ylmethyl)pyrrolidin-2-one
CID 97196301
(3R)-5-oxo-1-(2-phenylethyl)-N-(4-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 7922412
(4R)-4-[4-[(2R)-oxolane-2-carbonyl]piperazine-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 51565884

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The IUPAC name of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one (CID 55918774) is 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The canonical SMILES for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one is COc1ccc(N2CCCN(C(=O)C3CC(=O)N(CCc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
The InChIKey is AEAHQYLBKIKRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-31-23-10-8-22(9-11-23)26-13-5-14-27(17-16-26)25(30)21-18-24(29)28(19-21)15-12-20-6-3-2-4-7-20/h2-4,6-11,21H,5,12-19H2,1H3.
What are the key properties of 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one?
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one has a molecular weight of 421.54 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-1-(2-phenylethyl)pyrrolidin-2-one is sourced from PubChem (CID 55918774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).