1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile

C14H25N3 — CID 64755953

IUPAC1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCNCC2)C1C
InChIInChI=1S/C14H25N3/c1-12-5-3-6-14(11-15,13(12)2)17-9-4-7-16-8-10-17/h12-13,16H,3-10H2,1-2H3
InChIKeyGFCQXEKHRDLCDB-UHFFFAOYSA-N
MW235.37 g/mol
LogP2.00
Rot. Bonds1

About 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile

1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile (PubChem CID 64755953) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile
PubChem CID64755953
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(N2CCCNCC2)C1C
InChIInChI=1S/C14H25N3/c1-12-5-3-6-14(11-15,13(12)2)17-9-4-7-16-8-10-17/h12-13,16H,3-10H2,1-2H3
InChIKeyGFCQXEKHRDLCDB-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile (CID 64755953) is 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(N2CCCNCC2)C1C.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
The InChIKey is GFCQXEKHRDLCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3/c1-12-5-3-6-14(11-15,13(12)2)17-9-4-7-16-8-10-17/h12-13,16H,3-10H2,1-2H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile?
1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile has a molecular weight of 235.37 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2,3-dimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64755953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).