3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C16H27IN4O — CID 111360170

IUPAC3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1C.I
InChIInChI=1S/C16H26N4O.HI/c1-4-10-18-15(21)9-11-19-16(17-3)20-12-14-8-6-5-7-13(14)2;/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20);1H
InChIKeyHYPSBFQNPFFXFR-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.19
Rot. Bonds7

About 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111360170) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111360170
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1C.I
InChIInChI=1S/C16H26N4O.HI/c1-4-10-18-15(21)9-11-19-16(17-3)20-12-14-8-6-5-7-13(14)2;/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20);1H
InChIKeyHYPSBFQNPFFXFR-UHFFFAOYSA-N
XLogP2.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.19
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

3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
3-[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 110934465
1-[(2-chlorophenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111175114
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-propylguanidine
CID 111227039
tert-butyl N-[3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111358881
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111559097
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111360170) is 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCc1ccccc1C.I.
What is the InChIKey of 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is HYPSBFQNPFFXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-4-10-18-15(21)9-11-19-16(17-3)20-12-14-8-6-5-7-13(14)2;/h5-8H,4,9-12H2,1-3H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111360170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).