N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide

C24H21Cl2N5O — CID 152752049

IUPACN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H21Cl2N5O/c1-16-4-3-5-22(17(16)2)23(32)29-24(30-27-14-18-6-10-20(25)11-7-18)31-28-15-19-8-12-21(26)13-9-19/h3-15H,1-2H3,(H2,29,30,31,32)
InChIKeyBKFUWLYJLPJHQU-UHFFFAOYSA-N
MW466.37 g/mol
LogP5.35
Rot. Bonds5

About N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide

N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide (PubChem CID 152752049) has the molecular formula C24H21Cl2N5O and a molecular weight of 466.37 g/mol. Its IUPAC name is N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide.

Molecular Properties

Compound NameN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
PubChem CID152752049
Molecular FormulaC24H21Cl2N5O
Molecular Weight466.37 g/mol
Exact Mass465.11
IUPAC NameN-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
SMILESCc1cccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H21Cl2N5O/c1-16-4-3-5-22(17(16)2)23(32)29-24(30-27-14-18-6-10-20(25)11-7-18)31-28-15-19-8-12-21(26)13-9-19/h3-15H,1-2H3,(H2,29,30,31,32)
InChIKeyBKFUWLYJLPJHQU-UHFFFAOYSA-N
XLogP5.35
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,4-dichlorobenzamide
CID 135834188
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
CID 173457720
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
CID 173463123
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-iodobenzamide
CID 135834176
N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834222
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
CID 135834221
N-[N,N'-bis[(3-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 152756713
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
CID 152760572
1-[(Z)-(4-chlorophenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 5420635
N-[(4-chlorophenyl)methylideneamino]-2-(2,6-dimethylanilino)propanamide
CID 3089265
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
2-methyl-N-[(Z)-(4-methylphenyl)methylideneamino]benzamide
CID 5405615

Frequently Asked Questions

What is the IUPAC name of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide?
The IUPAC name of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide (CID 152752049) is N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide.
What is the SMILES notation for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide?
The canonical SMILES for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide is Cc1cccc(C(=O)NC(=NN=Cc2ccc(Cl)cc2)NN=Cc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide?
The InChIKey is BKFUWLYJLPJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O/c1-16-4-3-5-22(17(16)2)23(32)29-24(30-27-14-18-6-10-20(25)11-7-18)31-28-15-19-8-12-21(26)13-9-19/h3-15H,1-2H3,(H2,29,30,31,32).
What are the key properties of N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide?
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide has a molecular weight of 466.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide is sourced from PubChem (CID 152752049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).