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

C21H27N3O3 — CID 110816560

IUPAC2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-12-18(16(2)22-15)14-20(25)23-8-5-9-24(11-10-23)21(26)17-6-4-7-19(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyPKBSYZQJBAGAEO-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds4

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

2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816560) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816560
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-12-18(16(2)22-15)14-20(25)23-8-5-9-24(11-10-23)21(26)17-6-4-7-19(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyPKBSYZQJBAGAEO-UHFFFAOYSA-N
XLogP2.56
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
CID 110809795
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816510
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2,5-dimethyl-1H-pyrrol-3-yl)ethanone
CID 110815207
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(4-ethoxybenzoyl)piperazin-1-yl]ethanone
CID 110815172
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
2-(2-chloro-6-fluorophenyl)-1-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 38046641
[3-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926851
[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110816560) is 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is COc1cccc(C(=O)N2CCCN(C(=O)Cc3cc(C)[nH]c3C)CC2)c1.
What is the InChIKey of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is PKBSYZQJBAGAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-18(16(2)22-15)14-20(25)23-8-5-9-24(11-10-23)21(26)17-6-4-7-19(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3.
What are the key properties of 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).