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

C21H27N3O2 — CID 110816610

IUPAC1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCCc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-4-17-5-7-19(8-6-17)21(26)24-12-3-11-23(13-14-24)20(25)15-18-9-10-22-16-18/h5-10,16,22H,2-4,11-15H2,1H3
InChIKeyZHRMJXQKNVQIDU-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.88
Rot. Bonds5

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

1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (PubChem CID 110816610) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
PubChem CID110816610
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
SMILESCCCc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1
InChIInChI=1S/C21H27N3O2/c1-2-4-17-5-7-19(8-6-17)21(26)24-12-3-11-23(13-14-24)20(25)15-18-9-10-22-16-18/h5-10,16,22H,2-4,11-15H2,1H3
InChIKeyZHRMJXQKNVQIDU-UHFFFAOYSA-N
XLogP2.88
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816661
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110814857
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110808213
2-(1H-pyrrol-3-yl)-1-[4-[2-(1H-pyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110815904
1-[4-(4-ethoxy-3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816716
2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
CID 110815077
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816528
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
1-(4-methylpiperazin-1-yl)-2-(1H-pyrrol-3-yl)ethanone
CID 110769100
1-[4-(5-ethyl-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816711
1-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816545

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone (CID 110816610) is 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is CCCc1ccc(C(=O)N2CCCN(C(=O)Cc3cc[nH]c3)CC2)cc1.
What is the InChIKey of 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
The InChIKey is ZHRMJXQKNVQIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-4-17-5-7-19(8-6-17)21(26)24-12-3-11-23(13-14-24)20(25)15-18-9-10-22-16-18/h5-10,16,22H,2-4,11-15H2,1H3.
What are the key properties of 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone?
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 110816610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).