2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide

C23H21ClN4O2 — CID 46496158

IUPAC2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-28(2)19-12-10-16(11-13-19)15-25-27-22(29)17-6-5-7-18(14-17)26-23(30)20-8-3-4-9-21(20)24/h3-15H,1-2H3,(H,26,30)(H,27,29)/b25-15+
InChIKeyLTSCTJMYJASYSJ-MFKUBSTISA-N
MW420.90 g/mol
LogP4.42
Rot. Bonds6

About 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide

2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide (PubChem CID 46496158) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
PubChem CID46496158
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide
SMILESCN(C)c1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C23H21ClN4O2/c1-28(2)19-12-10-16(11-13-19)15-25-27-22(29)17-6-5-7-18(14-17)26-23(30)20-8-3-4-9-21(20)24/h3-15H,1-2H3,(H,26,30)(H,27,29)/b25-15+
InChIKeyLTSCTJMYJASYSJ-MFKUBSTISA-N
XLogP4.42
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 774312
2-chloro-N-[3-[[(E)-(2-fluorophenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496124
2-chloro-N-[3-[[(E)-(6-methyl-2-pyridinyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 46496252
2-chloro-N-[3-[[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]carbamoyl]phenyl]benzamide
CID 136897253
[4-[[[3-[(2-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 126225553
3-benzamido-N-[(E)-benzylideneamino]benzamide
CID 56690708
N-[(Z)-(2-chlorophenyl)methylideneamino]-4-(dimethylamino)benzamide
CID 6172930
4-chloro-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]benzamide
CID 5340804
2-chloro-N-[3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 6893412
2,6-dichloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-4-carboxamide
CID 2776651
3-acetamido-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 771273
3-(dimethylamino)-N-[4-[[(E)-pyridin-4-ylmethylideneamino]carbamoyl]phenyl]benzamide
CID 90642883

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide (CID 46496158) is 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide is CN(C)c1ccc(/C=N/NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
The InChIKey is LTSCTJMYJASYSJ-MFKUBSTISA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-28(2)19-12-10-16(11-13-19)15-25-27-22(29)17-6-5-7-18(14-17)26-23(30)20-8-3-4-9-21(20)24/h3-15H,1-2H3,(H,26,30)(H,27,29)/b25-15+.
What are the key properties of 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide?
2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide has a molecular weight of 420.90 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 46496158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).