cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C25H38N2O5 — CID 108544633

IUPACcyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C25H38N2O5/c1-4-30-21-17-20(18-22(31-5-2)23(21)32-6-3)25(29)27-14-10-13-26(15-16-27)24(28)19-11-8-7-9-12-19/h17-19H,4-16H2,1-3H3
InChIKeyYNBHPTPZYXPQJW-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.14
Rot. Bonds8

About cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone

cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108544633) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108544633
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC Namecyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1cc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc(OCC)c1OCC
InChIInChI=1S/C25H38N2O5/c1-4-30-21-17-20(18-22(31-5-2)23(21)32-6-3)25(29)27-14-10-13-26(15-16-27)24(28)19-11-8-7-9-12-19/h17-19H,4-16H2,1-3H3
InChIKeyYNBHPTPZYXPQJW-UHFFFAOYSA-N
XLogP4.14
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

cyclobutyl-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]methanone
CID 56510742
cyclopentyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807508
cyclopropyl-[4-(4-ethoxy-3-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806481
cyclopropyl-[4-(3,4,5-trimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797012
cyclobutyl-[4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110809311
[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 108545155
cyclobutyl-[4-(4-ethoxy-3-fluorobenzoyl)piperazin-1-yl]methanone
CID 110803776
cyclohexyl-[4-(3,5-dihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544690
(4-ethylpiperazin-1-yl)-(3,4,5-triethoxyphenyl)methanone
CID 4065244
1-[4-(3,4,5-triethoxybenzoyl)piperazin-1-yl]butan-1-one
CID 108567965
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
[3-(hydroxymethyl)piperidin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 110294879

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108544633) is cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone is CCOc1cc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)cc(OCC)c1OCC.
What is the InChIKey of cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YNBHPTPZYXPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-4-30-21-17-20(18-22(31-5-2)23(21)32-6-3)25(29)27-14-10-13-26(15-16-27)24(28)19-11-8-7-9-12-19/h17-19H,4-16H2,1-3H3.
What are the key properties of cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 446.59 g/mol, XLogP of 4.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(3,4,5-triethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108544633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).