N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide

C28H26ClN7 — CID 169205703

IUPACN'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILESN/C(=N\Cc1ccc(Cl)cc1)c1ccc(/N=N/Nc2cccc(/C(N)=N/Cc3ccccc3)c2)cc1
InChIInChI=1S/C28H26ClN7/c29-24-13-9-21(10-14-24)19-32-27(30)22-11-15-25(16-12-22)34-36-35-26-8-4-7-23(17-26)28(31)33-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,30,32)(H2,31,33)(H,34,35)
InChIKeyUBQUBGIYZBKZCK-UHFFFAOYSA-N
MW496.02 g/mol
LogP6.26
Rot. Bonds9

About N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide

N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide (PubChem CID 169205703) has the molecular formula C28H26ClN7 and a molecular weight of 496.02 g/mol. Its IUPAC name is N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
PubChem CID169205703
Molecular FormulaC28H26ClN7
Molecular Weight496.02 g/mol
Exact Mass495.19
IUPAC NameN'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
SMILESN/C(=N\Cc1ccc(Cl)cc1)c1ccc(/N=N/Nc2cccc(/C(N)=N/Cc3ccccc3)c2)cc1
InChIInChI=1S/C28H26ClN7/c29-24-13-9-21(10-14-24)19-32-27(30)22-11-15-25(16-12-22)34-36-35-26-8-4-7-23(17-26)28(31)33-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,30,32)(H2,31,33)(H,34,35)
InChIKeyUBQUBGIYZBKZCK-UHFFFAOYSA-N
XLogP6.26
TPSA113.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.02
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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'-benzyl-3-phenylbenzenecarboximidamide
CID 142527130
N'-[(3-chlorophenyl)methyl]-3,4-difluorobenzenecarboximidamide
CID 20706455
N'-[2-(4-chlorophenyl)ethyl]benzenecarboximidamide
CID 55138229
N'-[(4-chlorophenyl)methyl]-4-[5-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
CID 169205783
N'-[(4-chlorophenyl)methyl]-4-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]propan-2-yl]benzenecarboximidamide
CID 170270607
N-(benzyldiazenyl)-4-chloroaniline
CID 131860795
N'-phenyl-4-[2-[4-(N'-phenylcarbamimidoyl)phenyl]iminohydrazinyl]benzenecarboximidamide
CID 176870941
N'-[(3-chlorophenyl)methyl]-3-fluorobenzenecarboximidamide
CID 20706457
N'-benzyl-2,1,3-benzothiadiazole-5-carboximidamide
CID 20706472
N'-benzyl-3-[5-[3-(N'-benzylcarbamimidoyl)phenyl]furan-2-yl]benzenecarboximidamide
CID 169205876
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867
N'-[4-[benzyl(ethyl)amino]butyl]-4-[2-[4-[N'-[3-[benzyl(ethyl)amino]propyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide
CID 170271117

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide (CID 169205703) is N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide is N/C(=N\Cc1ccc(Cl)cc1)c1ccc(/N=N/Nc2cccc(/C(N)=N/Cc3ccccc3)c2)cc1.
What is the InChIKey of N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
The InChIKey is UBQUBGIYZBKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7/c29-24-13-9-21(10-14-24)19-32-27(30)22-11-15-25(16-12-22)34-36-35-26-8-4-7-23(17-26)28(31)33-18-20-5-2-1-3-6-20/h1-17H,18-19H2,(H2,30,32)(H2,31,33)(H,34,35).
What are the key properties of N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide?
N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide has a molecular weight of 496.02 g/mol, XLogP of 6.26, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-[2-[4-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]phenyl]iminohydrazinyl]benzenecarboximidamide is sourced from PubChem (CID 169205703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).