1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

C21H27N3O3 — CID 110816716

IUPAC1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-3-27-19-6-5-18(13-16(19)2)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3
InChIKeyBJNVWKBPZKJBLY-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.64
Rot. Bonds5

About 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone

1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816716) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816716
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1C
InChIInChI=1S/C21H27N3O3/c1-3-27-19-6-5-18(13-16(19)2)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3
InChIKeyBJNVWKBPZKJBLY-UHFFFAOYSA-N
XLogP2.64
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815288
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110815280
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110806705
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
1-[4-(4-ethoxy-3-methylbenzoyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 110803973
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816528
1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816711
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110815159
(4-ethoxy-3-methylphenyl)-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 86938543

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816716) is 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is CCOc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1C.
What is the InChIKey of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is BJNVWKBPZKJBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-3-27-19-6-5-18(13-16(19)2)21(26)24-10-4-9-23(11-12-24)20(25)14-17-7-8-22-15-17/h5-8,13,15,22H,3-4,9-12,14H2,1-2H3.
What are the key properties of 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 369.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).