[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone

C21H27N3O3 — CID 110816655

IUPAC[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCOc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-4-27-19-14-15(2)17(13-16(19)3)20(25)23-9-6-10-24(12-11-23)21(26)18-7-5-8-22-18/h5,7-8,13-14,22H,4,6,9-12H2,1-3H3
InChIKeyZEJFGWSEAUQKOG-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.02
Rot. Bonds4

About [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone

[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 110816655) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID110816655
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCOc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-4-27-19-14-15(2)17(13-16(19)3)20(25)23-9-6-10-24(12-11-23)21(26)18-7-5-8-22-18/h5,7-8,13-14,22H,4,6,9-12H2,1-3H3
InChIKeyZEJFGWSEAUQKOG-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815160
1-[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815162
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
1H-pyrrol-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 110815571
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110801945
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
(4-methoxy-2,3-dimethylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816899

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone (CID 110816655) is [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is CCOc1cc(C)c(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1C.
What is the InChIKey of [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is ZEJFGWSEAUQKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-27-19-14-15(2)17(13-16(19)3)20(25)23-9-6-10-24(12-11-23)21(26)18-7-5-8-22-18/h5,7-8,13-14,22H,4,6,9-12H2,1-3H3.
What are the key properties of [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone?
[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 369.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 110816655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).