2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile

C15H27N3O — CID 107223072

IUPAC2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C15H27N3O/c1-13-3-4-14(12-16)15(11-13)18-6-2-5-17(7-8-18)9-10-19/h13-15,19H,2-11H2,1H3
InChIKeyIAUXCPQNAQABKH-UHFFFAOYSA-N
MW265.40 g/mol
LogP1.31
Rot. Bonds3

About 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile

2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile (PubChem CID 107223072) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile
PubChem CID107223072
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile
SMILESCC1CCC(C#N)C(N2CCCN(CCO)CC2)C1
InChIInChI=1S/C15H27N3O/c1-13-3-4-14(12-16)15(11-13)18-6-2-5-17(7-8-18)9-10-19/h13-15,19H,2-11H2,1H3
InChIKeyIAUXCPQNAQABKH-UHFFFAOYSA-N
XLogP1.31
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]cyclopentane-1-carbonitrile
CID 43592079
2-[4-[(1R,3R)-3-methylcyclopentyl]piperazin-1-yl]ethanol
CID 30327158
2-(3-ethylpiperidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 43584491
4-propyl-2-pyrrolidin-1-ylcyclohexane-1-carbonitrile
CID 43291506
2-piperidin-1-yl-4-propylcyclohexane-1-carbonitrile
CID 43291716
2-(3-ethoxypiperidin-1-yl)-4-methylcyclohexane-1-carbonitrile
CID 54985301
ethyl 1-(2-cyano-5-methylcyclohexyl)piperidine-3-carboxylate
CID 43291772
methyl 1-(2-cyano-5-methylcyclohexyl)piperidine-4-carboxylate
CID 43291778
4-ethyl-2-(4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291498
2-[4-[1-(3-methylcyclohexyl)piperidin-4-yl]piperazin-1-yl]ethanol
CID 3708932
2-(4-cyclopropylpiperazin-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 61441188
4-ethyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cyclohexane-1-carbonitrile
CID 62968579

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile?
The IUPAC name of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile (CID 107223072) is 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile is CC1CCC(C#N)C(N2CCCN(CCO)CC2)C1.
What is the InChIKey of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile?
The InChIKey is IAUXCPQNAQABKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O/c1-13-3-4-14(12-16)15(11-13)18-6-2-5-17(7-8-18)9-10-19/h13-15,19H,2-11H2,1H3.
What are the key properties of 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile?
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile has a molecular weight of 265.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 107223072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).