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

C24H26ClN7O — CID 54605956

IUPAC4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)c1ccc(/N=C(\N)c2ccc(NC(=O)c3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H25N7O.ClH/c1-28-21(25)15-3-5-18(6-4-15)24(32)31-20-13-9-17(10-14-20)23(27)30-19-11-7-16(8-12-19)22(26)29-2;/h3-14H,1-2H3,(H2,25,28)(H2,26,29)(H2,27,30)(H,31,32);1H
InChIKeyOCXXYIKZAOJRQP-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.07
Rot. Bonds6

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

4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride (PubChem CID 54605956) has the molecular formula C24H26ClN7O and a molecular weight of 463.97 g/mol. Its IUPAC name is 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride
PubChem CID54605956
Molecular FormulaC24H26ClN7O
Molecular Weight463.97 g/mol
Exact Mass463.19
IUPAC Name4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride
SMILESC/N=C(\N)c1ccc(/N=C(\N)c2ccc(NC(=O)c3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl
InChIInChI=1S/C24H25N7O.ClH/c1-28-21(25)15-3-5-18(6-4-15)24(32)31-20-13-9-17(10-14-20)23(27)30-19-11-7-16(8-12-19)22(26)29-2;/h3-14H,1-2H3,(H2,25,28)(H2,26,29)(H2,27,30)(H,31,32);1H
InChIKeyOCXXYIKZAOJRQP-UHFFFAOYSA-N
XLogP3.07
TPSA144.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride (CID 54605956) is 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride is C/N=C(\N)c1ccc(/N=C(\N)c2ccc(NC(=O)c3ccc(/C(N)=N/C)cc3)cc2)cc1.Cl.
What is the InChIKey of 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride?
The InChIKey is OCXXYIKZAOJRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O.ClH/c1-28-21(25)15-3-5-18(6-4-15)24(32)31-20-13-9-17(10-14-20)23(27)30-19-11-7-16(8-12-19)22(26)29-2;/h3-14H,1-2H3,(H2,25,28)(H2,26,29)(H2,27,30)(H,31,32);1H.
What are the key properties of 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride?
4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride has a molecular weight of 463.97 g/mol, XLogP of 3.07, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N'-methylcarbamimidoyl)-N-[4-[N'-[4-(N'-methylcarbamimidoyl)phenyl]carbamimidoyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 54605956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).