1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one

C24H38N2O3 — CID 55956860

IUPAC1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H38N2O3/c1-2-28-22-12-6-7-13-23(22)29-19-8-14-24(27)26-16-9-15-25(17-18-26)20-21-10-4-3-5-11-21/h6-7,12-13,21H,2-5,8-11,14-20H2,1H3
InChIKeyCGPWBJADBIGXIZ-UHFFFAOYSA-N
MW402.58 g/mol
LogP4.36
Rot. Bonds9

About 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one

1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (PubChem CID 55956860) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.

Molecular Properties

Compound Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
PubChem CID55956860
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Name1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
SMILESCCOc1ccccc1OCCCC(=O)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C24H38N2O3/c1-2-28-22-12-6-7-13-23(22)29-19-8-14-24(27)26-16-9-15-25(17-18-26)20-21-10-4-3-5-11-21/h6-7,12-13,21H,2-5,8-11,14-20H2,1H3
InChIKeyCGPWBJADBIGXIZ-UHFFFAOYSA-N
XLogP4.36
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-ethoxyphenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 112765521
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-4-(2-fluorophenoxy)butan-1-one
CID 55956319
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
2-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 55864159
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108544654
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547506
1-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 108534050
N-[[1-(cyclohexylmethyl)piperidin-4-yl]methyl]-2-ethoxybenzamide
CID 3232201
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one;hydrochloride
CID 119437566
ethyl 4-[4-(2-methylphenoxy)butanoyl]piperazine-1-carboxylate
CID 108569168
1-(4-acetyl-1,4-diazepan-1-yl)-3-(2-ethoxyphenyl)propan-1-one
CID 134061684

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The IUPAC name of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one (CID 55956860) is 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one.
What is the SMILES notation for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The canonical SMILES for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is CCOc1ccccc1OCCCC(=O)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
The InChIKey is CGPWBJADBIGXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-2-28-22-12-6-7-13-23(22)29-19-8-14-24(27)26-16-9-15-25(17-18-26)20-21-10-4-3-5-11-21/h6-7,12-13,21H,2-5,8-11,14-20H2,1H3.
What are the key properties of 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one?
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one has a molecular weight of 402.58 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-4-(2-ethoxyphenoxy)butan-1-one is sourced from PubChem (CID 55956860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).