2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile

C22H19ClN2O2 — CID 50994489

IUPAC2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile
SMILESCOc1cc(CC(C#N)/N=C/c2ccc(Cl)cc2)c(OC)c2ccccc12
InChIInChI=1S/C22H19ClN2O2/c1-26-21-12-16(22(27-2)20-6-4-3-5-19(20)21)11-18(13-24)25-14-15-7-9-17(23)10-8-15/h3-10,12,14,18H,11H2,1-2H3/b25-14+
InChIKeyNBXYOBLQGBITLE-AFUMVMLFSA-N
MW378.86 g/mol
LogP5.06
Rot. Bonds6

About 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile

2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile (PubChem CID 50994489) has the molecular formula C22H19ClN2O2 and a molecular weight of 378.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile
PubChem CID50994489
Molecular FormulaC22H19ClN2O2
Molecular Weight378.86 g/mol
Exact Mass378.11
IUPAC Name2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile
SMILESCOc1cc(CC(C#N)/N=C/c2ccc(Cl)cc2)c(OC)c2ccccc12
InChIInChI=1S/C22H19ClN2O2/c1-26-21-12-16(22(27-2)20-6-4-3-5-19(20)21)11-18(13-24)25-14-15-7-9-17(23)10-8-15/h3-10,12,14,18H,11H2,1-2H3/b25-14+
InChIKeyNBXYOBLQGBITLE-AFUMVMLFSA-N
XLogP5.06
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.86
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile (CID 50994489) is 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile is COc1cc(CC(C#N)/N=C/c2ccc(Cl)cc2)c(OC)c2ccccc12.
What is the InChIKey of 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile?
The InChIKey is NBXYOBLQGBITLE-AFUMVMLFSA-N. The full InChI is InChI=1S/C22H19ClN2O2/c1-26-21-12-16(22(27-2)20-6-4-3-5-19(20)21)11-18(13-24)25-14-15-7-9-17(23)10-8-15/h3-10,12,14,18H,11H2,1-2H3/b25-14+.
What are the key properties of 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile?
2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile has a molecular weight of 378.86 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylideneamino]-3-(1,4-dimethoxynaphthalen-2-yl)propanenitrile is sourced from PubChem (CID 50994489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).