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

C19H26ClN7O — CID 90675726

IUPAC4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESCC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/CC)cc2)cc1.Cl
InChIInChI=1S/C19H25N7O.ClH/c1-3-22-18(20)25-15-7-5-13(6-8-15)17(27)24-14-9-11-16(12-10-14)26-19(21)23-4-2;/h5-12H,3-4H2,1-2H3,(H,24,27)(H3,20,22,25)(H3,21,23,26);1H
InChIKeySRADERNODQKKOY-UHFFFAOYSA-N
MW403.92 g/mol
LogP2.85
Rot. Bonds6

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

4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (PubChem CID 90675726) has the molecular formula C19H26ClN7O and a molecular weight of 403.92 g/mol. Its IUPAC name is 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
PubChem CID90675726
Molecular FormulaC19H26ClN7O
Molecular Weight403.92 g/mol
Exact Mass403.19
IUPAC Name4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride
SMILESCC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/CC)cc2)cc1.Cl
InChIInChI=1S/C19H25N7O.ClH/c1-3-22-18(20)25-15-7-5-13(6-8-15)17(27)24-14-9-11-16(12-10-14)26-19(21)23-4-2;/h5-12H,3-4H2,1-2H3,(H,24,27)(H3,20,22,25)(H3,21,23,26);1H
InChIKeySRADERNODQKKOY-UHFFFAOYSA-N
XLogP2.85
TPSA129.92 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 52.85
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'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride (CID 90675726) is 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride is CC/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/CC)cc2)cc1.Cl.
What is the InChIKey of 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
The InChIKey is SRADERNODQKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O.ClH/c1-3-22-18(20)25-15-7-5-13(6-8-15)17(27)24-14-9-11-16(12-10-14)26-19(21)23-4-2;/h5-12H,3-4H2,1-2H3,(H,24,27)(H3,20,22,25)(H3,21,23,26);1H.
What are the key properties of 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride?
4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride has a molecular weight of 403.92 g/mol, XLogP of 2.85, 6 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(N'-ethylcarbamimidoyl)amino]-N-[4-[(N'-ethylcarbamimidoyl)amino]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 90675726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).