4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

C22H31N3O4 — CID 108545947

IUPAC4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-4-29-19-8-6-17(7-9-19)21(27)23-10-5-11-24(13-12-23)22(28)18-14-20(26)25(15-18)16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3
InChIKeyNPXWYWRBHOXVOE-UHFFFAOYSA-N
MW401.51 g/mol
LogP2.02
Rot. Bonds5

About 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one

4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 108545947) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID108545947
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Name4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)cc1
InChIInChI=1S/C22H31N3O4/c1-4-29-19-8-6-17(7-9-19)21(27)23-10-5-11-24(13-12-23)22(28)18-14-20(26)25(15-18)16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3
InChIKeyNPXWYWRBHOXVOE-UHFFFAOYSA-N
XLogP2.02
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108545044
4-[4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108568605
1-benzyl-4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108545946
4-(4-benzoylpiperazine-1-carbonyl)-1-propan-2-ylpyrrolidin-2-one
CID 110346177
4-[4-(3-methoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108544915
4-[4-(2-phenoxyacetyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one
CID 108546365
(5R)-5-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 137342720
4-(4-benzoylpiperazine-1-carbonyl)-1-(4-ethoxyphenyl)pyrrolidin-2-one
CID 47004545
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
1-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6494501
1-propan-2-yl-4-[4-(2-sulfanylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 108546353

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one (CID 108545947) is 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is CCOc1ccc(C(=O)N2CCCN(C(=O)C3CC(=O)N(C(C)C)C3)CC2)cc1.
What is the InChIKey of 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is NPXWYWRBHOXVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-4-29-19-8-6-17(7-9-19)21(27)23-10-5-11-24(13-12-23)22(28)18-14-20(26)25(15-18)16(2)3/h6-9,16,18H,4-5,10-15H2,1-3H3.
What are the key properties of 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one?
4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 401.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-ethoxybenzoyl)-1,4-diazepane-1-carbonyl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 108545947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).