3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one

C23H34N2O3 — CID 108547506

IUPAC3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H34N2O3/c26-22(13-12-20-8-3-1-4-9-20)24-15-7-16-25(18-17-24)23(27)14-19-28-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2
InChIKeyCBDOYMPYXMZCKR-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.88
Rot. Bonds7

About 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one

3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108547506) has the molecular formula C23H34N2O3 and a molecular weight of 386.54 g/mol. Its IUPAC name is 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108547506
Molecular FormulaC23H34N2O3
Molecular Weight386.54 g/mol
Exact Mass386.26
IUPAC Name3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCOc1ccccc1)N1CCCN(C(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C23H34N2O3/c26-22(13-12-20-8-3-1-4-9-20)24-15-7-16-25(18-17-24)23(27)14-19-28-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2
InChIKeyCBDOYMPYXMZCKR-UHFFFAOYSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3S)-1-(3-phenoxypropanoyl)piperidin-3-yl]propanoic acid
CID 124700081
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 110364757
4-phenoxy-1-[4-(3-phenoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536243
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328
3-cyclohexyl-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544297
4-(3-cyclohexylpropanoyl)-1,4-diazepane-1-carboxylic acid
CID 67493280
3-methoxy-1-[4-(2-phenoxyethyl)piperidin-1-yl]propan-1-one
CID 53150681
1-(4-benzyl-1,4-diazepan-1-yl)-3-cyclopentylpropan-1-one
CID 23768554
1-[3-[4-(cyclobutanecarbonyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenoxypropan-1-one
CID 56512509
3-phenoxy-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 110817115
4-[4-(3-phenoxypropanoyl)piperazin-1-yl]benzoic acid
CID 4740871
N-(cyclohexylmethyl)-N-methyl-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55967191

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108547506) is 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one is O=C(CCOc1ccccc1)N1CCCN(C(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is CBDOYMPYXMZCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O3/c26-22(13-12-20-8-3-1-4-9-20)24-15-7-16-25(18-17-24)23(27)14-19-28-21-10-5-2-6-11-21/h2,5-6,10-11,20H,1,3-4,7-9,12-19H2.
What are the key properties of 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one?
3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 386.54 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[4-(3-phenoxypropanoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108547506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).