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

C19H23N3O3 — CID 110816545

IUPAC1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C19H23N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-10-4-9-21(11-12-22)18(23)13-15-7-8-20-14-15/h2-3,5-8,14,20H,4,9-13H2,1H3
InChIKeyAQAIGMUZJKKSGE-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.94
Rot. Bonds4

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

1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816545) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816545
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc[nH]c2)CC1
InChIInChI=1S/C19H23N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-10-4-9-21(11-12-22)18(23)13-15-7-8-20-14-15/h2-3,5-8,14,20H,4,9-13H2,1H3
InChIKeyAQAIGMUZJKKSGE-UHFFFAOYSA-N
XLogP1.94
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816711
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
1-[4-(4,5-dimethoxy-2-methylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815594
1-[4-(2,5-difluorobenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816672
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
2-(3-chlorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 110818232
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818228
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 63308302
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
2-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547471

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816545) is 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is COc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc[nH]c2)CC1.
What is the InChIKey of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is AQAIGMUZJKKSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-25-17-6-3-2-5-16(17)19(24)22-10-4-9-21(11-12-22)18(23)13-15-7-8-20-14-15/h2-3,5-8,14,20H,4,9-13H2,1H3.
What are the key properties of 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 341.41 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).