N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

C23H33IN4O — CID 111648629

IUPACN-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCc1cc(C)cc(C)c1)NCc1ccc(NC(=O)C(C)C)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-16(2)22(28)27-21-8-6-19(7-9-21)15-26-23(24-5)25-11-10-20-13-17(3)12-18(4)14-20;/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,27,28)(H2,24,25,26);1H
InChIKeyLKTSMMQFZZBAIG-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.42
Rot. Bonds7

About N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide

N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (PubChem CID 111648629) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
PubChem CID111648629
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC NameN-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCc1cc(C)cc(C)c1)NCc1ccc(NC(=O)C(C)C)cc1.I
InChIInChI=1S/C23H32N4O.HI/c1-16(2)22(28)27-21-8-6-19(7-9-21)15-26-23(24-5)25-11-10-20-13-17(3)12-18(4)14-20;/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,27,28)(H2,24,25,26);1H
InChIKeyLKTSMMQFZZBAIG-UHFFFAOYSA-N
XLogP4.42
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.42
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-[4-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111170030
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949
N-[4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110914567
N-[4-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111208834
2-methyl-N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111863897
4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111649548
N-[4-[[[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide
CID 111279213
2-methyl-N-[4-[[[N'-methyl-N-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111898207
2-methyl-N-[4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111401643
N-[4-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111605032
2-methyl-N-[4-[[[N'-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111602493
2-methyl-N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111342883

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide (CID 111648629) is N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is C/N=C(\NCCc1cc(C)cc(C)c1)NCc1ccc(NC(=O)C(C)C)cc1.I.
What is the InChIKey of N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
The InChIKey is LKTSMMQFZZBAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-16(2)22(28)27-21-8-6-19(7-9-21)15-26-23(24-5)25-11-10-20-13-17(3)12-18(4)14-20;/h6-9,12-14,16H,10-11,15H2,1-5H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide?
N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111648629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).