N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide

C23H18Cl3N5O — CID 173463123

IUPACN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H18Cl3N5O/c1-15-2-7-18(12-21(15)26)22(32)29-23(30-27-13-16-3-8-19(24)9-4-16)31-28-14-17-5-10-20(25)11-6-17/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+
InChIKeyUZLSVOJRSWYXRV-OCHFTUDZSA-N
MW486.79 g/mol
LogP5.70
Rot. Bonds5

About N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide

N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide (PubChem CID 173463123) has the molecular formula C23H18Cl3N5O and a molecular weight of 486.79 g/mol. Its IUPAC name is N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
PubChem CID173463123
Molecular FormulaC23H18Cl3N5O
Molecular Weight486.79 g/mol
Exact Mass485.06
IUPAC NameN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H18Cl3N5O/c1-15-2-7-18(12-21(15)26)22(32)29-23(30-27-13-16-3-8-19(24)9-4-16)31-28-14-17-5-10-20(25)11-6-17/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+
InChIKeyUZLSVOJRSWYXRV-OCHFTUDZSA-N
XLogP5.70
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.79
LogP ≤ 55.70
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]-3-chloro-4-methoxybenzamide
CID 135834221
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-iodobenzamide
CID 135834176
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[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
CID 152752049
N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834222
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
CID 152760572
N-[N,N'-bis[(3-chlorophenyl)methylideneamino]carbamimidoyl]benzamide
CID 152756713
3-chloro-4-methyl-N-[(Z)-(4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 126062015
3-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126058582
3-chloro-N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-4-methylbenzamide
CID 137034772
3-chloro-4-methyl-N-(pyridin-3-ylmethylideneamino)benzamide
CID 1072497

Frequently Asked Questions

What is the IUPAC name of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide?
The IUPAC name of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide (CID 173463123) is N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide.
What is the SMILES notation for N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide?
The canonical SMILES for N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide is Cc1ccc(C(=O)NC(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide?
The InChIKey is UZLSVOJRSWYXRV-OCHFTUDZSA-N. The full InChI is InChI=1S/C23H18Cl3N5O/c1-15-2-7-18(12-21(15)26)22(32)29-23(30-27-13-16-3-8-19(24)9-4-16)31-28-14-17-5-10-20(25)11-6-17/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+.
What are the key properties of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide?
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide has a molecular weight of 486.79 g/mol, XLogP of 5.70, 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[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide is sourced from PubChem (CID 173463123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).