4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide

C11H15N5O — CID 166850885

IUPAC4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(/C(N)=N/N=C\N)cc1C
InChIInChI=1S/C11H15N5O/c1-7-5-8(10(13)16-15-6-12)3-4-9(7)11(17)14-2/h3-6H,1-2H3,(H2,12,15)(H2,13,16)(H,14,17)
InChIKeyKPQTZHYFGMZAKF-UHFFFAOYSA-N
MW233.28 g/mol
LogP-0.04
Rot. Bonds3

About 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide

4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide (PubChem CID 166850885) has the molecular formula C11H15N5O and a molecular weight of 233.28 g/mol. Its IUPAC name is 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide
PubChem CID166850885
Molecular FormulaC11H15N5O
Molecular Weight233.28 g/mol
Exact Mass233.13
IUPAC Name4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide
SMILESCNC(=O)c1ccc(/C(N)=N/N=C\N)cc1C
InChIInChI=1S/C11H15N5O/c1-7-5-8(10(13)16-15-6-12)3-4-9(7)11(17)14-2/h3-6H,1-2H3,(H2,12,15)(H2,13,16)(H,14,17)
InChIKeyKPQTZHYFGMZAKF-UHFFFAOYSA-N
XLogP-0.04
TPSA105.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(diaminomethylideneamino)-4-(methylcarbamoyl)benzoic acid
CID 506096
4-(N'-hydroxycarbamimidoyl)-2-methylbenzoic acid
CID 173379142
[3-methyl-4-(methylcarbamoyl)phenoxy]boronic acid
CID 142792851
3-[(1-amino-2-chloroethylidene)amino]-N,4-dimethylbenzamide
CID 169365893
2-fluoro-N-methyl-4-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
CID 165403872
ethyl 4-(N'-hydroxycarbamimidoyl)-2-methylbenzoate
CID 86637356
4-[(E)-1-aminoprop-1-en-2-yl]-N-cyclopropyl-2-methylbenzamide
CID 144755703
methoxy-methylidene-[3-methyl-4-(methylcarbamoyl)phenyl]azanium
CID 144695652
4-hydroxy-N-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-methylbenzamide
CID 107672423
6-amino-N,4-dimethylpyridine-3-carboxamide
CID 131967585
5-amino-4-fluoro-N,2-dimethylbenzamide
CID 130507342
2-fluoro-N-methyl-5-[(1Z)-1,4,4-triaminobuta-1,3-dienyl]benzamide
CID 165403888

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide?
The IUPAC name of 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide (CID 166850885) is 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide?
The canonical SMILES for 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide is CNC(=O)c1ccc(/C(N)=N/N=C\N)cc1C.
What is the InChIKey of 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide?
The InChIKey is KPQTZHYFGMZAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-7-5-8(10(13)16-15-6-12)3-4-9(7)11(17)14-2/h3-6H,1-2H3,(H2,12,15)(H2,13,16)(H,14,17).
What are the key properties of 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide?
4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide has a molecular weight of 233.28 g/mol, XLogP of -0.04, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N'-[(Z)-aminomethylideneamino]carbamimidoyl]-N,2-dimethylbenzamide is sourced from PubChem (CID 166850885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).