5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C21H29N3O3 — CID 110809222

IUPAC5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCc1ccc(CCC(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-2-16-4-6-17(7-5-16)8-11-20(26)23-12-3-13-24(15-14-23)21(27)18-9-10-19(25)22-18/h4-7,18H,2-3,8-15H2,1H3,(H,22,25)
InChIKeyNYNYEBRNJZIMRA-UHFFFAOYSA-N
MW371.48 g/mol
LogP1.52
Rot. Bonds5

About 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 110809222) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID110809222
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESCCc1ccc(CCC(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1
InChIInChI=1S/C21H29N3O3/c1-2-16-4-6-17(7-5-16)8-11-20(26)23-12-3-13-24(15-14-23)21(27)18-9-10-19(25)22-18/h4-7,18H,2-3,8-15H2,1H3,(H,22,25)
InChIKeyNYNYEBRNJZIMRA-UHFFFAOYSA-N
XLogP1.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-[3-(4-methylphenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110804076
5-[4-[3-(4-fluorophenyl)propanoyl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 110666021
5-(4-butanoylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 110799961
5-[4-[(4-butylphenyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 138808036
5-[4-[2-(4-chlorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808313
5-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110808253
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
3-(4-ethylphenyl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]propan-1-one
CID 110366006
3-(4-methoxyphenyl)-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119311328
(5R)-5-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 45116190
3-(4-ethylphenyl)-1-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]propan-1-one
CID 134010025
3-phenyl-1-[4-(pyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 119306810

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 110809222) is 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is CCc1ccc(CCC(=O)N2CCCN(C(=O)C3CCC(=O)N3)CC2)cc1.
What is the InChIKey of 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is NYNYEBRNJZIMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-16-4-6-17(7-5-16)8-11-20(26)23-12-3-13-24(15-14-23)21(27)18-9-10-19(25)22-18/h4-7,18H,2-3,8-15H2,1H3,(H,22,25).
What are the key properties of 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 371.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-(4-ethylphenyl)propanoyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 110809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).