2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C21H27N3O3 — CID 110816968

IUPAC2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-12-16(2)17(19(13-15)27-3)14-20(25)23-8-5-9-24(11-10-23)21(26)18-6-4-7-22-18/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyYZJSVMVKQPBYQZ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816968) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816968
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCOc1cc(C)cc(C)c1CC(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1
InChIInChI=1S/C21H27N3O3/c1-15-12-16(2)17(19(13-15)27-3)14-20(25)23-8-5-9-24(11-10-23)21(26)18-6-4-7-22-18/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3
InChIKeyYZJSVMVKQPBYQZ-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

2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110810009
1-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110815666
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110801925
2-(2-methoxy-4,6-dimethylphenyl)-1-(4-methylsulfonylpiperazin-1-yl)ethanone
CID 110804625
2-(2-methyl-1H-indol-3-yl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816958
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(2-methoxy-4,6-dimethylphenyl)ethanone
CID 110771686
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-[4-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-(3-chlorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809768

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 110816968) is 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is COc1cc(C)cc(C)c1CC(=O)N1CCCN(C(=O)c2ccc[nH]2)CC1.
What is the InChIKey of 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is YZJSVMVKQPBYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-12-16(2)17(19(13-15)27-3)14-20(25)23-8-5-9-24(11-10-23)21(26)18-6-4-7-22-18/h4,6-7,12-13,22H,5,8-11,14H2,1-3H3.
What are the key properties of 2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-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-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).