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

C17H29IN4O2 — CID 111881700

IUPAC3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1OCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-14-8-6-7-9-15(14)23-5-2;/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyWOOZOPWZQAVJNT-UHFFFAOYSA-N
MW448.35 g/mol
LogP2.28
Rot. Bonds9

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

3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111881700) has the molecular formula C17H29IN4O2 and a molecular weight of 448.35 g/mol. Its IUPAC name is 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111881700
Molecular FormulaC17H29IN4O2
Molecular Weight448.35 g/mol
Exact Mass448.13
IUPAC Name3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCc1ccccc1OCC.I
InChIInChI=1S/C17H28N4O2.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-14-8-6-7-9-15(14)23-5-2;/h6-9H,4-5,10-13H2,1-3H3,(H,19,22)(H2,18,20,21);1H
InChIKeyWOOZOPWZQAVJNT-UHFFFAOYSA-N
XLogP2.28
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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
3-[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111360170
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128254
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-2-methyl-3-propylguanidine
CID 111577185
2-cyclohexyl-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111880299
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111881030
N-benzyl-2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111880265
1-[(2-ethoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265189
1-(2-cyclopropylethyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111604708
2-chloro-N-[2-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111881511
1-(3-anilinopropyl)-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111881782

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111881700) is 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCc1ccccc1OCC.I.
What is the InChIKey of 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is WOOZOPWZQAVJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2.HI/c1-4-11-19-16(22)10-12-20-17(18-3)21-13-14-8-6-7-9-15(14)23-5-2;/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-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111881700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).