[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

C21H30N2O3 — CID 110809316

IUPAC[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-2-3-16-26-19-10-8-18(9-11-19)21(25)23-13-5-12-22(14-15-23)20(24)17-6-4-7-17/h8-11,17H,2-7,12-16H2,1H3
InChIKeyFKXBUMVATYMGPF-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.34
Rot. Bonds6

About [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone

[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (PubChem CID 110809316) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
PubChem CID110809316
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
SMILESCCCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C21H30N2O3/c1-2-3-16-26-19-10-8-18(9-11-19)21(25)23-13-5-12-22(14-15-23)20(24)17-6-4-7-17/h8-11,17H,2-7,12-16H2,1H3
InChIKeyFKXBUMVATYMGPF-UHFFFAOYSA-N
XLogP3.34
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
morpholin-4-yl-[1-(4-pentoxybenzoyl)piperidin-4-yl]methanone
CID 112767205
(4-methylcyclohexyl)-[4-[4-(3-piperidin-1-ylpropoxy)benzoyl]piperazin-1-yl]methanone
CID 10072727
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372
azepan-1-yl-[1-[4-(3-methylbutoxy)benzoyl]piperidin-4-yl]methanone
CID 134029878
4-(4-butoxybenzoyl)-N-cyclohexylpiperazine-1-carboxamide
CID 55558062
cyclohexyl-[4-[[4-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]methanone
CID 53150344
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661
(3-hydroxypiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 110878335
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclopentyl-[4-(4-ethylbenzoyl)piperazin-1-yl]methanone
CID 84546397

Frequently Asked Questions

What is the IUPAC name of [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The IUPAC name of [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone (CID 110809316) is [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The canonical SMILES for [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is CCCCOc1ccc(C(=O)N2CCCN(C(=O)C3CCC3)CC2)cc1.
What is the InChIKey of [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
The InChIKey is FKXBUMVATYMGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-2-3-16-26-19-10-8-18(9-11-19)21(25)23-13-5-12-22(14-15-23)20(24)17-6-4-7-17/h8-11,17H,2-7,12-16H2,1H3.
What are the key properties of [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone?
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone has a molecular weight of 358.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 110809316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).