4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile

C22H27N3 — CID 11559047

IUPAC4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2CCCCN2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C22H27N3/c23-16-19-12-13-22(21-11-5-4-10-20(19)21)25-15-7-6-14-24(25)17-18-8-2-1-3-9-18/h4-5,10-13,18H,1-3,6-9,14-15,17H2
InChIKeyFUKVPXIYMUKHID-UHFFFAOYSA-N
MW333.48 g/mol
LogP5.11
Rot. Bonds3

About 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile

4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile (PubChem CID 11559047) has the molecular formula C22H27N3 and a molecular weight of 333.48 g/mol. Its IUPAC name is 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
PubChem CID11559047
Molecular FormulaC22H27N3
Molecular Weight333.48 g/mol
Exact Mass333.22
IUPAC Name4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2CCCCN2CC2CCCCC2)c2ccccc12
InChIInChI=1S/C22H27N3/c23-16-19-12-13-22(21-11-5-4-10-20(19)21)25-15-7-6-14-24(25)17-18-8-2-1-3-9-18/h4-5,10-13,18H,1-3,6-9,14-15,17H2
InChIKeyFUKVPXIYMUKHID-UHFFFAOYSA-N
XLogP5.11
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.48
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile (CID 11559047) is 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2CCCCN2CC2CCCCC2)c2ccccc12.
What is the InChIKey of 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile?
The InChIKey is FUKVPXIYMUKHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3/c23-16-19-12-13-22(21-11-5-4-10-20(19)21)25-15-7-6-14-24(25)17-18-8-2-1-3-9-18/h4-5,10-13,18H,1-3,6-9,14-15,17H2.
What are the key properties of 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile?
4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile has a molecular weight of 333.48 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexylmethyl)diazinan-1-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 11559047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).