2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

C19H26F2N2O3 — CID 137342576

IUPAC2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCCN(C(=O)c2ccc(C)c(F)c2F)CC1
InChIInChI=1S/C19H26F2N2O3/c1-3-4-12-26-13-16(24)22-8-5-9-23(11-10-22)19(25)15-7-6-14(2)17(20)18(15)21/h6-7H,3-5,8-13H2,1-2H3
InChIKeyICYXGBIXFGRLLC-UHFFFAOYSA-N
MW368.42 g/mol
LogP2.76
Rot. Bonds6

About 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 137342576) has the molecular formula C19H26F2N2O3 and a molecular weight of 368.42 g/mol. Its IUPAC name is 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID137342576
Molecular FormulaC19H26F2N2O3
Molecular Weight368.42 g/mol
Exact Mass368.19
IUPAC Name2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCCCCOCC(=O)N1CCCN(C(=O)c2ccc(C)c(F)c2F)CC1
InChIInChI=1S/C19H26F2N2O3/c1-3-4-12-26-13-16(24)22-8-5-9-23(11-10-22)19(25)15-7-6-14(2)17(20)18(15)21/h6-7H,3-5,8-13H2,1-2H3
InChIKeyICYXGBIXFGRLLC-UHFFFAOYSA-N
XLogP2.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 52.76
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

1-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 110797204
2-butoxy-1-[2-(pyrrolidine-1-carbonyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 50955686
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 115745793
N-propyl-4-(2,3,4-trifluorobenzoyl)-1,4-diazepane-1-carboxamide
CID 110811669
[4-(2-butoxybenzoyl)-1,4-diazepan-1-yl]-(2-butoxyphenyl)methanone
CID 4981271
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-phenoxyethoxy)ethanone
CID 78898605
1-[4-(2-propoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 113227408
1-(2-butoxyacetyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168313
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-butoxyethanone;hydrochloride
CID 120817634
2-ethoxy-1-[4-[2-(4-fluorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 135093803

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 137342576) is 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is CCCCOCC(=O)N1CCCN(C(=O)c2ccc(C)c(F)c2F)CC1.
What is the InChIKey of 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ICYXGBIXFGRLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N2O3/c1-3-4-12-26-13-16(24)22-8-5-9-23(11-10-22)19(25)15-7-6-14(2)17(20)18(15)21/h6-7H,3-5,8-13H2,1-2H3.
What are the key properties of 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 368.42 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[4-(2,3-difluoro-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 137342576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).