4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide

C17H21N7O — CID 90675725

IUPAC4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide
SMILESC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1
InChIInChI=1S/C17H21N7O/c1-20-16(18)23-13-5-3-11(4-6-13)15(25)22-12-7-9-14(10-8-12)24-17(19)21-2/h3-10H,1-2H3,(H,22,25)(H3,18,20,23)(H3,19,21,24)
InChIKeyGKPYAQBPQFSIRF-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.65
Rot. Bonds4

About 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide

4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide (PubChem CID 90675725) has the molecular formula C17H21N7O and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide
PubChem CID90675725
Molecular FormulaC17H21N7O
Molecular Weight339.40 g/mol
Exact Mass339.18
IUPAC Name4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide
SMILESC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1
InChIInChI=1S/C17H21N7O/c1-20-16(18)23-13-5-3-11(4-6-13)15(25)22-12-7-9-14(10-8-12)24-17(19)21-2/h3-10H,1-2H3,(H,22,25)(H3,18,20,23)(H3,19,21,24)
InChIKeyGKPYAQBPQFSIRF-UHFFFAOYSA-N
XLogP1.65
TPSA129.92 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide?
The IUPAC name of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide (CID 90675725) is 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide?
The canonical SMILES for 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide is C/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1.
What is the InChIKey of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide?
The InChIKey is GKPYAQBPQFSIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O/c1-20-16(18)23-13-5-3-11(4-6-13)15(25)22-12-7-9-14(10-8-12)24-17(19)21-2/h3-10H,1-2H3,(H,22,25)(H3,18,20,23)(H3,19,21,24).
What are the key properties of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide?
4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide has a molecular weight of 339.40 g/mol, XLogP of 1.65, 4 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide is sourced from PubChem (CID 90675725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).