3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C17H29IN4O — CID 111636633

IUPAC3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1CC.I
InChIInChI=1S/C17H28N4O.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-15-9-7-6-8-14(15)5-2;/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyQDCJMTQWRVJSPJ-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.45
Rot. Bonds8

About 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111636633) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111636633
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1CC.I
InChIInChI=1S/C17H28N4O.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-15-9-7-6-8-14(15)5-2;/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyQDCJMTQWRVJSPJ-UHFFFAOYSA-N
XLogP2.45
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.45
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'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111360170
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111881700
N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-cyclohexyl-3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111635358
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111635919
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502
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
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
3-[[N'-methyl-N-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111956118
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227870

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111636633) is 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCc1ccccc1CC.I.
What is the InChIKey of 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is QDCJMTQWRVJSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-15-9-7-6-8-14(15)5-2;/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21);1H.
What are the key properties of 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.45, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111636633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).