2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

C21H21ClN4O2 — CID 162659800

IUPAC2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(N(C)Cc3ccc(Cl)cc3)cc2)nc1C#N
InChIInChI=1S/C21H21ClN4O2/c1-26(14-15-3-7-17(22)8-4-15)18-9-5-16(6-10-18)20-25-19(13-23)21(28-20)24-11-12-27-2/h3-10,24H,11-12,14H2,1-2H3
InChIKeyREPYPLJBEDYASE-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 162659800) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID162659800
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(N(C)Cc3ccc(Cl)cc3)cc2)nc1C#N
InChIInChI=1S/C21H21ClN4O2/c1-26(14-15-3-7-17(22)8-4-15)18-9-5-16(6-10-18)20-25-19(13-23)21(28-20)24-11-12-27-2/h3-10,24H,11-12,14H2,1-2H3
InChIKeyREPYPLJBEDYASE-UHFFFAOYSA-N
XLogP4.56
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (CID 162659800) is 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is COCCNc1oc(-c2ccc(N(C)Cc3ccc(Cl)cc3)cc2)nc1C#N.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is REPYPLJBEDYASE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-26(14-15-3-7-17(22)8-4-15)18-9-5-16(6-10-18)20-25-19(13-23)21(28-20)24-11-12-27-2/h3-10,24H,11-12,14H2,1-2H3.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 396.88 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl-methylamino]phenyl]-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 162659800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).