(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C19H23N3O4 — CID 110816641

IUPAC(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-25-14-6-7-15(17(13-14)26-2)18(23)21-9-4-10-22(12-11-21)19(24)16-5-3-8-20-16/h3,5-8,13,20H,4,9-12H2,1-2H3
InChIKeyWRJUYCLIPPKJSI-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.02
Rot. Bonds4

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

(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816641) has the molecular formula C19H23N3O4 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816641
Molecular FormulaC19H23N3O4
Molecular Weight357.41 g/mol
Exact Mass357.17
IUPAC Name(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(OC)c1
InChIInChI=1S/C19H23N3O4/c1-25-14-6-7-15(17(13-14)26-2)18(23)21-9-4-10-22(12-11-21)19(24)16-5-3-8-20-16/h3,5-8,13,20H,4,9-12H2,1-2H3
InChIKeyWRJUYCLIPPKJSI-UHFFFAOYSA-N
XLogP2.02
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816643
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899
ethyl 4-(2,4-dimethoxybenzoyl)-1,4-diazepane-1-carboxylate
CID 110808976
(2,4-dimethoxyphenyl)-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816009
cyclohexyl-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807026
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
[4-(5-tert-butyl-2-methoxybenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815091
[4-(4-methoxyphenyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 51211150
(2,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 3148007
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,4-dichlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110809203
[2-(2-aminoethoxy)-4-methoxyphenyl]-(azetidin-1-yl)methanone
CID 118773491

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816641) is (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)c(OC)c1.
What is the InChIKey of (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WRJUYCLIPPKJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4/c1-25-14-6-7-15(17(13-14)26-2)18(23)21-9-4-10-22(12-11-21)19(24)16-5-3-8-20-16/h3,5-8,13,20H,4,9-12H2,1-2H3.
What are the key properties of (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 357.41 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethoxyphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).