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

C23H18Cl3N5O2 — CID 135834221

IUPACN-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H18Cl3N5O2/c1-33-21-11-6-17(12-20(21)26)22(32)29-23(30-27-13-15-2-7-18(24)8-3-15)31-28-14-16-4-9-19(25)10-5-16/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+
InChIKeyWWFKLDNTHCWXFJ-OCHFTUDZSA-N
MW502.79 g/mol
LogP5.40
Rot. Bonds6

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

N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide (PubChem CID 135834221) has the molecular formula C23H18Cl3N5O2 and a molecular weight of 502.79 g/mol. Its IUPAC name is N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
PubChem CID135834221
Molecular FormulaC23H18Cl3N5O2
Molecular Weight502.79 g/mol
Exact Mass501.05
IUPAC NameN-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N/C(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C23H18Cl3N5O2/c1-33-21-11-6-17(12-20(21)26)22(32)29-23(30-27-13-15-2-7-18(24)8-3-15)31-28-14-16-4-9-19(25)10-5-16/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+
InChIKeyWWFKLDNTHCWXFJ-OCHFTUDZSA-N
XLogP5.40
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.79
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[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,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]-4-hexoxybenzamide
CID 152760572
N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834222
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 5416142
4-chloro-N-[(E)-(3-hydroxy-4-methoxyphenyl)methylideneamino]benzamide
CID 6870625
1,2,3-tris[(3,4-dimethoxyphenyl)methylideneamino]guanidine
CID 3251278
N-[(3-bromo-4-methoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 7368869
2,4-dichloro-N-[(3-chloro-4-methoxyphenyl)methylideneamino]benzamide
CID 3849495
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
CID 152752049

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide?
The IUPAC name of N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide (CID 135834221) is N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide.
What is the SMILES notation for N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide?
The canonical SMILES for N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide is COc1ccc(C(=O)N/C(=N/N=C/c2ccc(Cl)cc2)N/N=C/c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide?
The InChIKey is WWFKLDNTHCWXFJ-OCHFTUDZSA-N. The full InChI is InChI=1S/C23H18Cl3N5O2/c1-33-21-11-6-17(12-20(21)26)22(32)29-23(30-27-13-15-2-7-18(24)8-3-15)31-28-14-16-4-9-19(25)10-5-16/h2-14H,1H3,(H2,29,30,31,32)/b27-13+,28-14+.
What are the key properties of N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide?
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide has a molecular weight of 502.79 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide is sourced from PubChem (CID 135834221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).