N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride

C17H16Cl3N5O — CID 173457720

IUPACN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
SMILESCC(=O)NC(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H15Cl2N5O.ClH/c1-12(25)22-17(23-20-10-13-2-6-15(18)7-3-13)24-21-11-14-4-8-16(19)9-5-14;/h2-11H,1H3,(H2,22,23,24,25);1H/b20-10+,21-11+;
InChIKeyJUENTDZZOYKNHK-CUBOLJEZSA-N
MW412.71 g/mol
LogP3.86
Rot. Bonds4

About N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride

N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride (PubChem CID 173457720) has the molecular formula C17H16Cl3N5O and a molecular weight of 412.71 g/mol. Its IUPAC name is N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
PubChem CID173457720
Molecular FormulaC17H16Cl3N5O
Molecular Weight412.71 g/mol
Exact Mass411.04
IUPAC NameN-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride
SMILESCC(=O)NC(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1.Cl
InChIInChI=1S/C17H15Cl2N5O.ClH/c1-12(25)22-17(23-20-10-13-2-6-15(18)7-3-13)24-21-11-14-4-8-16(19)9-5-14;/h2-11H,1H3,(H2,22,23,24,25);1H/b20-10+,21-11+;
InChIKeyJUENTDZZOYKNHK-CUBOLJEZSA-N
XLogP3.86
TPSA78.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.71
LogP ≤ 53.86
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-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-iodobenzamide
CID 135834176
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methylbenzamide
CID 173463123
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-2,3-dimethylbenzamide
CID 152752049
N-[(Z)-N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]-3-chloro-4-methoxybenzamide
CID 135834221
N-[(Z)-N'-[(E)-(4-chlorophenyl)methylideneamino]-N-[(E)-(4-cyanophenyl)methylideneamino]carbamimidoyl]benzamide
CID 135834222
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
N-[N,N'-bis[(4-chlorophenyl)methylideneamino]carbamimidoyl]-4-hexoxybenzamide
CID 152760572
1,2,3-tris[(4-propan-2-ylphenyl)methylideneamino]guanidine;hydrochloride
CID 139267628
N-[(4-acetamidophenyl)methylideneamino]-4-chlorobenzamide
CID 2691882
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125

Frequently Asked Questions

What is the IUPAC name of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride?
The IUPAC name of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride (CID 173457720) is N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride.
What is the SMILES notation for N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride?
The canonical SMILES for N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride is CC(=O)NC(=N/N=C/c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1.Cl.
What is the InChIKey of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride?
The InChIKey is JUENTDZZOYKNHK-CUBOLJEZSA-N. The full InChI is InChI=1S/C17H15Cl2N5O.ClH/c1-12(25)22-17(23-20-10-13-2-6-15(18)7-3-13)24-21-11-14-4-8-16(19)9-5-14;/h2-11H,1H3,(H2,22,23,24,25);1H/b20-10+,21-11+;.
What are the key properties of N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride?
N-[N,N'-bis[(E)-(4-chlorophenyl)methylideneamino]carbamimidoyl]acetamide;hydrochloride has a molecular weight of 412.71 g/mol, XLogP of 3.86, 4 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]acetamide;hydrochloride is sourced from PubChem (CID 173457720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).