1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C26H31N3O4 — CID 108545946

IUPAC1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-33-23-11-9-21(10-12-23)25(31)27-13-6-14-28(16-15-27)26(32)22-17-24(30)29(19-22)18-20-7-4-3-5-8-20/h3-5,7-12,22H,2,6,13-19H2,1H3
InChIKeyAWUMOMGSQVAXBM-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.81
Rot. Bonds6

About 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 108545946) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID108545946
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1
InChIInChI=1S/C26H31N3O4/c1-2-33-23-11-9-21(10-12-23)25(31)27-13-6-14-28(16-15-27)26(32)22-17-24(30)29(19-22)18-20-7-4-3-5-8-20/h3-5,7-12,22H,2,6,13-19H2,1H3
InChIKeyAWUMOMGSQVAXBM-UHFFFAOYSA-N
XLogP2.81
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-[4-(3,4-dimethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108935012
1-benzyl-4-[4-(3,4-dimethylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546319
4-(4-acetyl-1,4-diazepane-1-carbonyl)-1-benzylpyrrolidin-2-one
CID 56807347
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545947
1-benzyl-4-[4-(3-phenoxypropanoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546298
4-(4-benzoylpiperazine-1-carbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 47004545
1-benzyl-4-[4-(3-methylbenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 108535494
1-benzyl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546297
3-[4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543326
1-benzyl-4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546308
phenyl 4-(1-benzyl-5-oxopyrrolidine-3-carbonyl)piperazine-1-carboxylate
CID 108568580
(4S)-1-ethyl-4-[4-(4-methoxybenzoyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 94093431

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 108545946) is 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(Cc4ccccc4)C3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is AWUMOMGSQVAXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-2-33-23-11-9-21(10-12-23)25(31)27-13-6-14-28(16-15-27)26(32)22-17-24(30)29(19-22)18-20-7-4-3-5-8-20/h3-5,7-12,22H,2,6,13-19H2,1H3.
What are the key properties of 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 449.55 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 108545946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).