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

C17H22ClN7O — CID 90675724

IUPAC4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1.Cl
InChIInChI=1S/C17H21N7O.ClH/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);1H
InChIKeySGTIDQQRWKEYAE-UHFFFAOYSA-N
MW375.86 g/mol
LogP2.07
Rot. Bonds4

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

4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (PubChem CID 90675724) has the molecular formula C17H22ClN7O and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
PubChem CID90675724
Molecular FormulaC17H22ClN7O
Molecular Weight375.86 g/mol
Exact Mass375.16
IUPAC Name4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1.Cl
InChIInChI=1S/C17H21N7O.ClH/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);1H
InChIKeySGTIDQQRWKEYAE-UHFFFAOYSA-N
XLogP2.07
TPSA129.92 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 52.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (CID 90675724) is 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride is C/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C)cc2)cc1.Cl.
What is the InChIKey of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The InChIKey is SGTIDQQRWKEYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N7O.ClH/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);1H.
What are the key properties of 4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
4-[(N'-methylcarbamimidoyl)amino]-N-[4-[(N'-methylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 2.07, 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;hydrochloride is sourced from PubChem (CID 90675724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).