4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride

C21H30ClN7O — CID 90675728

IUPAC4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESCC(C)/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H29N7O.ClH/c1-13(2)24-20(22)27-17-7-5-15(6-8-17)19(29)26-16-9-11-18(12-10-16)28-21(23)25-14(3)4;/h5-14H,1-4H3,(H,26,29)(H3,22,24,27)(H3,23,25,28);1H
InChIKeyVEWQZPOWRABIRM-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.63
Rot. Bonds6

About 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride

4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (PubChem CID 90675728) has the molecular formula C21H30ClN7O and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
PubChem CID90675728
Molecular FormulaC21H30ClN7O
Molecular Weight431.97 g/mol
Exact Mass431.22
IUPAC Name4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESCC(C)/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C(C)C)cc2)cc1.Cl
InChIInChI=1S/C21H29N7O.ClH/c1-13(2)24-20(22)27-17-7-5-15(6-8-17)19(29)26-16-9-11-18(12-10-16)28-21(23)25-14(3)4;/h5-14H,1-4H3,(H,26,29)(H3,22,24,27)(H3,23,25,28);1H
InChIKeyVEWQZPOWRABIRM-UHFFFAOYSA-N
XLogP3.63
TPSA129.92 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.63
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'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (CID 90675728) is 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride is CC(C)/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/C(C)C)cc2)cc1.Cl.
What is the InChIKey of 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The InChIKey is VEWQZPOWRABIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O.ClH/c1-13(2)24-20(22)27-17-7-5-15(6-8-17)19(29)26-16-9-11-18(12-10-16)28-21(23)25-14(3)4;/h5-14H,1-4H3,(H,26,29)(H3,22,24,27)(H3,23,25,28);1H.
What are the key properties of 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride has a molecular weight of 431.97 g/mol, XLogP of 3.63, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-propan-2-ylcarbamimidoyl)amino]-N-[4-[(N'-propan-2-ylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 90675728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).