4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide

C16H18N6 — CID 142958227

IUPAC4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC)c2)c1
InChIInChI=1S/C16H18N6/c1-21-12-4-2-3-10(7-12)15(19)13-8-11(5-6-14(13)18)16(20)22-9-17/h2-9,19,21H,18H2,1H3,(H3,17,20,22)/b19-15+
InChIKeyYJSRKHPMLSJHRW-XDJHFCHBSA-N
MW294.36 g/mol
LogP2.04
Rot. Bonds5

About 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide

4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide (PubChem CID 142958227) has the molecular formula C16H18N6 and a molecular weight of 294.36 g/mol. Its IUPAC name is 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
PubChem CID142958227
Molecular FormulaC16H18N6
Molecular Weight294.36 g/mol
Exact Mass294.16
IUPAC Name4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC)c2)c1
InChIInChI=1S/C16H18N6/c1-21-12-4-2-3-10(7-12)15(19)13-8-11(5-6-14(13)18)16(20)22-9-17/h2-9,19,21H,18H2,1H3,(H3,17,20,22)/b19-15+
InChIKeyYJSRKHPMLSJHRW-XDJHFCHBSA-N
XLogP2.04
TPSA124.13 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 52.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-amino-5-(N'-methanimidoylcarbamimidoyl)benzenecarboximidoyl]anilino]-2-oxoacetic acid
CID 142958219
4-amino-3-(3-ethenylbenzenecarboximidoyl)-N'-(methylamino)benzenecarboximidamide
CID 142208898
2-(3-fluorobenzenecarboximidoyl)-4-(methylaminomethyl)aniline
CID 142178906
2-(3-methylbenzenecarboximidoyl)benzene-1,4-diamine
CID 155482417
3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
N-(2,3-dihydroxypropyl)formamide;2-(3-fluorobenzenecarboximidoyl)-4-methylaniline
CID 142179115
[2-amino-5-(2-amino-5-carbamoylbenzenecarboximidoyl)phenyl] acetate
CID 123953939
2-(benzenecarboximidoyl)benzene-1,4-diamine
CID 142270797
3-(methylamino)benzamide
CID 18727714
N-[4-amino-3-(3-carbamoylbenzenecarboximidoyl)phenyl]-3H-indene-1-carboxamide
CID 123924550
4-amino-3-(6-methoxynaphthalene-2-carboximidoyl)benzamide
CID 142112568
6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine
CID 144697128

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide?
The IUPAC name of 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide (CID 142958227) is 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide.
What is the SMILES notation for 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide?
The canonical SMILES for 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide is [H]/N=C/N=C(\N)c1ccc(N)c(/C(=N/[H])c2cccc(NC)c2)c1.
What is the InChIKey of 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide?
The InChIKey is YJSRKHPMLSJHRW-XDJHFCHBSA-N. The full InChI is InChI=1S/C16H18N6/c1-21-12-4-2-3-10(7-12)15(19)13-8-11(5-6-14(13)18)16(20)22-9-17/h2-9,19,21H,18H2,1H3,(H3,17,20,22)/b19-15+.
What are the key properties of 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide?
4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide has a molecular weight of 294.36 g/mol, XLogP of 2.04, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-methanimidoyl-3-[3-(methylamino)benzenecarboximidoyl]benzenecarboximidamide is sourced from PubChem (CID 142958227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).