3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide

C16H27IN4O — CID 110955045

IUPAC3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccccc1)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-3-11-18-15(21)10-12-19-16(17-4-2)20-13-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyCEPNEVZZMJYMOQ-UHFFFAOYSA-N
MW418.32 g/mol
LogP2.28
Rot. Bonds8

About 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide

3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide (PubChem CID 110955045) has the molecular formula C16H27IN4O and a molecular weight of 418.32 g/mol. Its IUPAC name is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
PubChem CID110955045
Molecular FormulaC16H27IN4O
Molecular Weight418.32 g/mol
Exact Mass418.12
IUPAC Name3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccccc1)NCC.I
InChIInChI=1S/C16H26N4O.HI/c1-3-11-18-15(21)10-12-19-16(17-4-2)20-13-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyCEPNEVZZMJYMOQ-UHFFFAOYSA-N
XLogP2.28
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 52.28
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-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111635919
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
3-[[N-ethyl-N'-[(4-fluoro-3-methylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111854367
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111871351
3-[[N'-[3-[benzyl(methyl)amino]butyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111719405
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
2-[[ethylamino-(3-phenylpropylamino)methylidene]amino]-N-propylacetamide
CID 111199790
N-benzyl-3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide
CID 111872705
3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111135062

Frequently Asked Questions

What is the IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide (CID 110955045) is 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/Cc1ccccc1)NCC.I.
What is the InChIKey of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide?
The InChIKey is CEPNEVZZMJYMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O.HI/c1-3-11-18-15(21)10-12-19-16(17-4-2)20-13-14-8-6-5-7-9-14;/h5-9H,3-4,10-13H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide?
3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide has a molecular weight of 418.32 g/mol, XLogP of 2.28, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 110955045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).