(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide

C20H18Cl2N2O2 — CID 60533662

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H18Cl2N2O2/c1-13(2)24(12-14-7-8-15(21)16(22)11-14)20(25)10-9-19-23-17-5-3-4-6-18(17)26-19/h3-11,13H,12H2,1-2H3/b10-9+
InChIKeyZXSSMXVNFBDEND-MDZDMXLPSA-N
MW389.28 g/mol
LogP5.59
Rot. Bonds5

About (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide

(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide (PubChem CID 60533662) has the molecular formula C20H18Cl2N2O2 and a molecular weight of 389.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
PubChem CID60533662
Molecular FormulaC20H18Cl2N2O2
Molecular Weight389.28 g/mol
Exact Mass388.07
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C20H18Cl2N2O2/c1-13(2)24(12-14-7-8-15(21)16(22)11-14)20(25)10-9-19-23-17-5-3-4-6-18(17)26-19/h3-11,13H,12H2,1-2H3/b10-9+
InChIKeyZXSSMXVNFBDEND-MDZDMXLPSA-N
XLogP5.59
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.28
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-(1-thiophen-2-ylpropan-2-yl)prop-2-enamide
CID 17437615
(E)-3-(1,3-benzoxazol-2-yl)-N-benzyl-N-[(2R)-2-hydroxypropyl]prop-2-enamide
CID 95778124
2-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-methylamino]acetic acid
CID 43356239
(E)-N-[(3,4-dichlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-propan-2-ylprop-2-enamide
CID 98917558
(E)-3-(1,3-benzoxazol-2-yl)-N-[(2,4-difluorophenyl)methyl]-N-methylprop-2-enamide
CID 38224728
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]amino]butanoic acid
CID 43360838
(E)-N-(1,3-benzothiazol-2-ylmethyl)-3-(1,3-benzoxazol-2-yl)-N-methylprop-2-enamide
CID 26419203
(E)-3-(1,3-benzoxazol-2-yl)-N-[(5-bromothiophen-2-yl)methyl]-N-methylprop-2-enamide
CID 32544769
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-N-[(3,4-dichlorophenyl)methyl]-N-methyl-3-quinoxalin-2-ylprop-2-enamide
CID 26622306
2-bromo-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylpropanamide
CID 107904496

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide (CID 60533662) is (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide?
The InChIKey is ZXSSMXVNFBDEND-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H18Cl2N2O2/c1-13(2)24(12-14-7-8-15(21)16(22)11-14)20(25)10-9-19-23-17-5-3-4-6-18(17)26-19/h3-11,13H,12H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide?
(E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide has a molecular weight of 389.28 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-N-[(3,4-dichlorophenyl)methyl]-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 60533662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).