N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

C19H24ClIN4O — CID 111131865

IUPACN-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-14-4-3-5-16(12-14)18(25)22-10-11-23-19(21-2)24-13-15-6-8-17(20)9-7-15;/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyBAORMVNCMFNJQK-UHFFFAOYSA-N
MW486.79 g/mol
LogP3.36
Rot. Bonds6

About N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide

N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (PubChem CID 111131865) has the molecular formula C19H24ClIN4O and a molecular weight of 486.79 g/mol. Its IUPAC name is N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
PubChem CID111131865
Molecular FormulaC19H24ClIN4O
Molecular Weight486.79 g/mol
Exact Mass486.07
IUPAC NameN-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1cccc(C)c1)NCc1ccc(Cl)cc1.I
InChIInChI=1S/C19H23ClN4O.HI/c1-14-4-3-5-16(12-14)18(25)22-10-11-23-19(21-2)24-13-15-6-8-17(20)9-7-15;/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24);1H
InChIKeyBAORMVNCMFNJQK-UHFFFAOYSA-N
XLogP3.36
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.79
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
4-chloro-N-[2-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111176187
3-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111197312
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
N-[2-[(N-hexyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111161670
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
N-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111394718
N-[2-[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111853256
3-[[(N'-methyl-N-propylcarbamimidoyl)amino]methyl]-N-propylbenzamide;hydroiodide
CID 111228390
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111899664
N-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111606934

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The IUPAC name of N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide (CID 111131865) is N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is C/N=C(/NCCNC(=O)c1cccc(C)c1)NCc1ccc(Cl)cc1.I.
What is the InChIKey of N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
The InChIKey is BAORMVNCMFNJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN4O.HI/c1-14-4-3-5-16(12-14)18(25)22-10-11-23-19(21-2)24-13-15-6-8-17(20)9-7-15;/h3-9,12H,10-11,13H2,1-2H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide?
N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide has a molecular weight of 486.79 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide;hydroiodide is sourced from PubChem (CID 111131865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).