2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile

C19H21ClN2O3 — CID 123588223

IUPAC2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
SMILESCCCOc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H21ClN2O3/c1-4-7-25-19-6-5-13(20)8-17(19)18(12-21)22-14-9-15(23-2)11-16(10-14)24-3/h5-6,8-11,18,22H,4,7H2,1-3H3
InChIKeyLPGPCHPUCMBXGW-UHFFFAOYSA-N
MW360.84 g/mol
LogP4.82
Rot. Bonds8

About 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile

2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile (PubChem CID 123588223) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
PubChem CID123588223
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile
SMILESCCCOc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1
InChIInChI=1S/C19H21ClN2O3/c1-4-7-25-19-6-5-13(20)8-17(19)18(12-21)22-14-9-15(23-2)11-16(10-14)24-3/h5-6,8-11,18,22H,4,7H2,1-3H3
InChIKeyLPGPCHPUCMBXGW-UHFFFAOYSA-N
XLogP4.82
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile?
The IUPAC name of 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile (CID 123588223) is 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile.
What is the SMILES notation for 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile?
The canonical SMILES for 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile is CCCOc1ccc(Cl)cc1C(C#N)Nc1cc(OC)cc(OC)c1.
What is the InChIKey of 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile?
The InChIKey is LPGPCHPUCMBXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-4-7-25-19-6-5-13(20)8-17(19)18(12-21)22-14-9-15(23-2)11-16(10-14)24-3/h5-6,8-11,18,22H,4,7H2,1-3H3.
What are the key properties of 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile?
2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile has a molecular weight of 360.84 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-propoxyphenyl)-2-(3,5-dimethoxyanilino)acetonitrile is sourced from PubChem (CID 123588223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).