1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile

C16H29N3 — CID 54889312

IUPAC1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC1CCC(C(C)C)C(C#N)(N2CCCNCC2)C1
InChIInChI=1S/C16H29N3/c1-13(2)15-6-5-14(3)11-16(15,12-17)19-9-4-7-18-8-10-19/h13-15,18H,4-11H2,1-3H3
InChIKeyKSLSBMGFRAJYBR-UHFFFAOYSA-N
MW263.43 g/mol
LogP2.64
Rot. Bonds2

About 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile

1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile (PubChem CID 54889312) has the molecular formula C16H29N3 and a molecular weight of 263.43 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
PubChem CID54889312
Molecular FormulaC16H29N3
Molecular Weight263.43 g/mol
Exact Mass263.24
IUPAC Name1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile
SMILESCC1CCC(C(C)C)C(C#N)(N2CCCNCC2)C1
InChIInChI=1S/C16H29N3/c1-13(2)15-6-5-14(3)11-16(15,12-17)19-9-4-7-18-8-10-19/h13-15,18H,4-11H2,1-3H3
InChIKeyKSLSBMGFRAJYBR-UHFFFAOYSA-N
XLogP2.64
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 52.64
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)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile (CID 54889312) is 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile is CC1CCC(C(C)C)C(C#N)(N2CCCNCC2)C1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
The InChIKey is KSLSBMGFRAJYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3/c1-13(2)15-6-5-14(3)11-16(15,12-17)19-9-4-7-18-8-10-19/h13-15,18H,4-11H2,1-3H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile?
1-(1,4-diazepan-1-yl)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile has a molecular weight of 263.43 g/mol, XLogP of 2.64, 2 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)-5-methyl-2-propan-2-ylcyclohexane-1-carbonitrile is sourced from PubChem (CID 54889312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).