2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide

C18H16Cl3N3O2 — CID 54527720

IUPAC2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide
SMILESC=CCN(C)c1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c1-3-8-24(2)16-14(20)9-11(10-15(16)21)22-18(26)23-17(25)12-6-4-5-7-13(12)19/h3-7,9-10H,1,8H2,2H3,(H2,22,23,25,26)
InChIKeyYUGZYFIOEQKRAP-UHFFFAOYSA-N
MW412.70 g/mol
LogP5.23
Rot. Bonds5

About 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide

2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide (PubChem CID 54527720) has the molecular formula C18H16Cl3N3O2 and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide
PubChem CID54527720
Molecular FormulaC18H16Cl3N3O2
Molecular Weight412.70 g/mol
Exact Mass411.03
IUPAC Name2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide
SMILESC=CCN(C)c1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl
InChIInChI=1S/C18H16Cl3N3O2/c1-3-8-24(2)16-14(20)9-11(10-15(16)21)22-18(26)23-17(25)12-6-4-5-7-13(12)19/h3-7,9-10H,1,8H2,2H3,(H2,22,23,25,26)
InChIKeyYUGZYFIOEQKRAP-UHFFFAOYSA-N
XLogP5.23
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.70
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide 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-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide?
The IUPAC name of 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide (CID 54527720) is 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide?
The canonical SMILES for 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide is C=CCN(C)c1c(Cl)cc(NC(=O)NC(=O)c2ccccc2Cl)cc1Cl.
What is the InChIKey of 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide?
The InChIKey is YUGZYFIOEQKRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O2/c1-3-8-24(2)16-14(20)9-11(10-15(16)21)22-18(26)23-17(25)12-6-4-5-7-13(12)19/h3-7,9-10H,1,8H2,2H3,(H2,22,23,25,26).
What are the key properties of 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide?
2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide has a molecular weight of 412.70 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3,5-dichloro-4-[methyl(prop-2-enyl)amino]phenyl]carbamoyl]benzamide is sourced from PubChem (CID 54527720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).