1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

C21H31N3O3 — CID 87054822

IUPAC1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)CCc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-27-17-16-24-13-10-19(21(24)26)22-11-5-12-23(15-14-22)20(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3
InChIKeyAHPDHKXYMMAQQI-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.40
Rot. Bonds7

About 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 87054822) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID87054822
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)CCc3ccccc3)CC2)C1=O
InChIInChI=1S/C21H31N3O3/c1-27-17-16-24-13-10-19(21(24)26)22-11-5-12-23(15-14-22)20(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3
InChIKeyAHPDHKXYMMAQQI-UHFFFAOYSA-N
XLogP1.40
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
1-(2-methoxyethyl)-3-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054802
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
1-(2-methoxyethyl)-3-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]pyrrolidin-2-one
CID 91925735
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91654003
1-(2-methoxyethyl)-3-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91913065
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
9-[2-(2-chlorophenyl)acetyl]-2-(2-methoxyethyl)-4,6,7,8,10,10a-hexahydro-3H-pyrazino[1,2-a][1,4]diazepin-1-one
CID 154579931
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 87054822) is 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)CCc3ccccc3)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is AHPDHKXYMMAQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-17-16-24-13-10-19(21(24)26)22-11-5-12-23(15-14-22)20(25)9-8-18-6-3-2-4-7-18/h2-4,6-7,19H,5,8-17H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 1.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 87054822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).