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

C21H31N3O4 — CID 71687197

IUPAC3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCCOc1ccccc1C(=O)N1CCCN(C2CCN(CCOC)C2=O)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-19-8-5-4-7-17(19)20(25)23-11-6-10-22(13-14-23)18-9-12-24(21(18)26)15-16-27-2/h4-5,7-8,18H,3,6,9-16H2,1-2H3
InChIKeyAIZLYURVCPHFEC-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.48
Rot. Bonds7

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

3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (PubChem CID 71687197) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
PubChem CID71687197
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
SMILESCCOc1ccccc1C(=O)N1CCCN(C2CCN(CCOC)C2=O)CC1
InChIInChI=1S/C21H31N3O4/c1-3-28-19-8-5-4-7-17(19)20(25)23-11-6-10-22(13-14-23)18-9-12-24(21(18)26)15-16-27-2/h4-5,7-8,18H,3,6,9-16H2,1-2H3
InChIKeyAIZLYURVCPHFEC-UHFFFAOYSA-N
XLogP1.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-3-[4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054802
3-[4-(isoquinoline-1-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91654003
3-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054800
1-(2-methoxyethyl)-3-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 91654001
1-(2-methoxyethyl)-3-[4-(3-phenylpropanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 87054822
(3R)-3-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97045328
3-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925713
1-(2-methoxyethyl)-3-[4-(4-phenylbutanoyl)-1,4-diazepan-1-yl]pyrrolidin-2-one
CID 71687199
3-[4-(1H-indole-5-carbonyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054817
3-[4-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 87054816
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
3-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 91925728

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The IUPAC name of 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one (CID 71687197) is 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is CCOc1ccccc1C(=O)N1CCCN(C2CCN(CCOC)C2=O)CC1.
What is the InChIKey of 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
The InChIKey is AIZLYURVCPHFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-3-28-19-8-5-4-7-17(19)20(25)23-11-6-10-22(13-14-23)18-9-12-24(21(18)26)15-16-27-2/h4-5,7-8,18H,3,6,9-16H2,1-2H3.
What are the key properties of 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one?
3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one has a molecular weight of 389.50 g/mol, XLogP of 1.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethoxybenzoyl)-1,4-diazepan-1-yl]-1-(2-methoxyethyl)pyrrolidin-2-one is sourced from PubChem (CID 71687197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).