1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C21H27N3O3 — CID 110816711

IUPAC1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCc1ccc(OC)c(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-3-16-5-6-19(27-2)18(13-16)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3
InChIKeyYERCZWUALRKAQL-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.50
Rot. Bonds5

About 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816711) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816711
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCc1ccc(OC)c(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-3-16-5-6-19(27-2)18(13-16)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3
InChIKeyYERCZWUALRKAQL-UHFFFAOYSA-N
XLogP2.50
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816545
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816672
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
2-(4-fluorophenyl)-1-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]ethanone
CID 55657486
cyclopentyl-[4-(5-ethyl-2-methoxybenzoyl)piperazin-1-yl]methanone
CID 110801618
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
N-tert-butyl-4-(5-ethyl-2-methoxybenzoyl)piperazine-1-carboxamide
CID 110812489
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816711) is 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is CCc1ccc(OC)c(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)c1.
What is the InChIKey of 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is YERCZWUALRKAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-16-5-6-19(27-2)18(13-16)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).