(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C20H25N3O3 — CID 110816899

IUPAC(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(C)c1C
InChIInChI=1S/C20H25N3O3/c1-14-15(2)18(26-3)8-7-16(14)19(24)22-10-5-11-23(13-12-22)20(25)17-6-4-9-21-17/h4,6-9,21H,5,10-13H2,1-3H3
InChIKeyVFABKCJYHFLUKE-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.63
Rot. Bonds3

About (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816899) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816899
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(C)c1C
InChIInChI=1S/C20H25N3O3/c1-14-15(2)18(26-3)8-7-16(14)19(24)22-10-5-11-23(13-12-22)20(25)17-6-4-9-21-17/h4,6-9,21H,5,10-13H2,1-3H3
InChIKeyVFABKCJYHFLUKE-UHFFFAOYSA-N
XLogP2.63
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816641
azepan-1-yl-(4-methoxy-2,3-dimethylphenyl)methanone
CID 110763192
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815443
4-(4-methoxy-2,3-dimethylbenzoyl)-N-propyl-1,4-diazepane-1-carboxamide
CID 110813604
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
[4-(4-methoxy-2,3-dimethylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803082
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110816655
2-(2-methoxy-4,6-dimethylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110816968
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
cyclopropyl-[4-(2,4-dimethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806504
[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110805410

Frequently Asked Questions

What is the IUPAC name of (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816899) is (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(C)c1C.
What is the InChIKey of (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VFABKCJYHFLUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-14-15(2)18(26-3)8-7-16(14)19(24)22-10-5-11-23(13-12-22)20(25)17-6-4-9-21-17/h4,6-9,21H,5,10-13H2,1-3H3.
What are the key properties of (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).