2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide

C28H29Cl2N7 — CID 169205739

IUPAC2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide
SMILESN/C(=N\Cc1ccccc1Cl)c1ccccc1N.NNc1ccccc1/C(N)=N/Cc1ccccc1Cl
InChIInChI=1S/C14H15ClN4.C14H14ClN3/c15-12-7-3-1-5-10(12)9-18-14(16)11-6-2-4-8-13(11)19-17;15-12-7-3-1-5-10(12)9-18-14(17)11-6-2-4-8-13(11)16/h1-8,19H,9,17H2,(H2,16,18);1-8H,9,16H2,(H2,17,18)
InChIKeyDLJXDHZIDRVXMZ-UHFFFAOYSA-N
MW534.50 g/mol
LogP5.36
Rot. Bonds7

About 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide

2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide (PubChem CID 169205739) has the molecular formula C28H29Cl2N7 and a molecular weight of 534.50 g/mol. Its IUPAC name is 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide.

Molecular Properties

Compound Name2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide
PubChem CID169205739
Molecular FormulaC28H29Cl2N7
Molecular Weight534.50 g/mol
Exact Mass533.19
IUPAC Name2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide
SMILESN/C(=N\Cc1ccccc1Cl)c1ccccc1N.NNc1ccccc1/C(N)=N/Cc1ccccc1Cl
InChIInChI=1S/C14H15ClN4.C14H14ClN3/c15-12-7-3-1-5-10(12)9-18-14(16)11-6-2-4-8-13(11)19-17;15-12-7-3-1-5-10(12)9-18-14(17)11-6-2-4-8-13(11)16/h1-8,19H,9,17H2,(H2,16,18);1-8H,9,16H2,(H2,17,18)
InChIKeyDLJXDHZIDRVXMZ-UHFFFAOYSA-N
XLogP5.36
TPSA140.83 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.50
LogP ≤ 55.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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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Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide?
The IUPAC name of 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide (CID 169205739) is 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide.
What is the SMILES notation for 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide?
The canonical SMILES for 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide is N/C(=N\Cc1ccccc1Cl)c1ccccc1N.NNc1ccccc1/C(N)=N/Cc1ccccc1Cl.
What is the InChIKey of 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide?
The InChIKey is DLJXDHZIDRVXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4.C14H14ClN3/c15-12-7-3-1-5-10(12)9-18-14(16)11-6-2-4-8-13(11)19-17;15-12-7-3-1-5-10(12)9-18-14(17)11-6-2-4-8-13(11)16/h1-8,19H,9,17H2,(H2,16,18);1-8H,9,16H2,(H2,17,18).
What are the key properties of 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide?
2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide has a molecular weight of 534.50 g/mol, XLogP of 5.36, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[(2-chlorophenyl)methyl]benzenecarboximidamide;N'-[(2-chlorophenyl)methyl]-2-hydrazinylbenzenecarboximidamide is sourced from PubChem (CID 169205739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).