1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

C21H27N3O3 — CID 110809795

IUPAC1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)21(26)24-9-5-8-23(10-11-24)20(25)14-17-6-4-7-18(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyAHYODZKPXPVUAN-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds4

About 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone

1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (PubChem CID 110809795) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
PubChem CID110809795
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone
SMILESCOc1cccc(CC(=O)N2CCCN(C(=O)c3cc(C)[nH]c3C)CC2)c1
InChIInChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)21(26)24-9-5-8-23(10-11-24)20(25)14-17-6-4-7-18(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyAHYODZKPXPVUAN-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-fluorophenyl)ethanone
CID 110809743
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 55851491
2-(3-methoxyphenyl)-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798155
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 120626340
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38388248
1-(4-ethylsulfonyl-1,4-diazepan-1-yl)-2-(3-methoxyphenyl)ethanone
CID 110799563
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The IUPAC name of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone (CID 110809795) is 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is COc1cccc(CC(=O)N2CCCN(C(=O)c3cc(C)[nH]c3C)CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
The InChIKey is AHYODZKPXPVUAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-19(16(2)22-15)21(26)24-9-5-8-23(10-11-24)20(25)14-17-6-4-7-18(13-17)27-3/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3.
What are the key properties of 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone?
1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)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 1-[4-(2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(3-methoxyphenyl)ethanone is sourced from PubChem (CID 110809795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).