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

C22H33N3O3 — CID 91654001

IUPAC1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C(C)C)cc3)CC2)C1=O
InChIInChI=1S/C22H33N3O3/c1-17(2)18-5-7-19(8-6-18)21(26)24-11-4-10-23(13-14-24)20-9-12-25(22(20)27)15-16-28-3/h5-8,17,20H,4,9-16H2,1-3H3
InChIKeyQBRZQHKQZPSFFR-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.21
Rot. Bonds6

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

1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (PubChem CID 91654001) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
PubChem CID91654001
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
SMILESCOCCN1CCC(N2CCCN(C(=O)c3ccc(C(C)C)cc3)CC2)C1=O
InChIInChI=1S/C22H33N3O3/c1-17(2)18-5-7-19(8-6-18)21(26)24-11-4-10-23(13-14-24)20-9-12-25(22(20)27)15-16-28-3/h5-8,17,20H,4,9-16H2,1-3H3
InChIKeyQBRZQHKQZPSFFR-UHFFFAOYSA-N
XLogP2.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 71687197
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91654003
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925728
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
3-[4-(4-methoxybenzoyl)piperazin-1-yl]-1-methylpyrrolidin-2-one
CID 91925833
1-(2-methoxyethyl)-3-[4-(1-phenylcyclopropanecarbonyl)piperazin-1-yl]pyrrolidin-2-one
CID 91913065

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one (CID 91654001) is 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is COCCN1CCC(N2CCCN(C(=O)c3ccc(C(C)C)cc3)CC2)C1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
The InChIKey is QBRZQHKQZPSFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17(2)18-5-7-19(8-6-18)21(26)24-11-4-10-23(13-14-24)20-9-12-25(22(20)27)15-16-28-3/h5-8,17,20H,4,9-16H2,1-3H3.
What are the key properties of 1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one has a molecular weight of 387.52 g/mol, XLogP of 2.21, 6 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-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one is sourced from PubChem (CID 91654001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).