3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one

C15H28N2O — CID 82245084

IUPAC3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC1CNCCCN1C(=O)CCC1CCCCC1
InChIInChI=1S/C15H28N2O/c1-13-12-16-10-5-11-17(13)15(18)9-8-14-6-3-2-4-7-14/h13-14,16H,2-12H2,1H3
InChIKeyMQTJRJCYIQBSBI-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.56
Rot. Bonds3

About 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one

3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 82245084) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID82245084
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC1CNCCCN1C(=O)CCC1CCCCC1
InChIInChI=1S/C15H28N2O/c1-13-12-16-10-5-11-17(13)15(18)9-8-14-6-3-2-4-7-14/h13-14,16H,2-12H2,1H3
InChIKeyMQTJRJCYIQBSBI-UHFFFAOYSA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672939
4-cyclobutyl-1-(2-methylpiperazin-1-yl)butan-1-one
CID 115273063
2-chloro-1-[(2S)-2-methyl-1,4-diazepan-1-yl]ethanone;sulfane
CID 167620909
1-(2-methylpiperazin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 63951169
1-(3-cyclohexylpropanoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742115
3-cyclohexyl-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120570290
5,5-dimethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 115273038
3-cyclohexyl-1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 890408
prop-2-enyl 2-methyl-1,4-diazepane-1-carboxylate
CID 82241160
3-cyclopentylsulfonyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119472973
3-cyclohexyl-1-[(2R)-2-propan-2-ylpiperidin-1-yl]propan-1-one
CID 99808840
1-(3-piperidin-4-ylpropanoyl)azepane-2-carboxylic acid
CID 64564068

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one (CID 82245084) is 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one is CC1CNCCCN1C(=O)CCC1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is MQTJRJCYIQBSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-13-12-16-10-5-11-17(13)15(18)9-8-14-6-3-2-4-7-14/h13-14,16H,2-12H2,1H3.
What are the key properties of 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one?
3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 252.40 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 82245084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).