N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H27IN4O — CID 111243370

IUPACN-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-22-19(25)18-11-9-17(10-12-18)14-24-20(21-3)23-13-16-7-5-15(2)6-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyMTEAAWTUNOAKIP-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.23
Rot. Bonds6

About N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111243370) has the molecular formula C20H27IN4O and a molecular weight of 466.37 g/mol. Its IUPAC name is N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111243370
Molecular FormulaC20H27IN4O
Molecular Weight466.37 g/mol
Exact Mass466.12
IUPAC NameN-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESCCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1.I
InChIInChI=1S/C20H26N4O.HI/c1-4-22-19(25)18-11-9-17(10-12-18)14-24-20(21-3)23-13-16-7-5-15(2)6-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H
InChIKeyMTEAAWTUNOAKIP-UHFFFAOYSA-N
XLogP3.23
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111622362
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111230883
N-ethyl-4-[[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111844531
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
N-ethyl-4-[[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111956581
N-ethyl-4-[[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111410988
N-ethyl-4-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111228691
4-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111382644
N-ethyl-4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111607541
4-[[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111197443
N-ethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111295186
N-ethyl-4-[[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]methyl]benzamide
CID 111628536

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111243370) is N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is CCNC(=O)c1ccc(CN/C(=N/C)NCc2ccc(C)cc2)cc1.I.
What is the InChIKey of N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is MTEAAWTUNOAKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O.HI/c1-4-22-19(25)18-11-9-17(10-12-18)14-24-20(21-3)23-13-16-7-5-15(2)6-8-16;/h5-12H,4,13-14H2,1-3H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 466.37 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111243370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).