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

C18H31IN4O — CID 111635919

IUPAC3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccccc1CC)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-4-12-20-17(23)11-13-21-18(19-6-3)22-14-16-10-8-7-9-15(16)5-2;/h7-10H,4-6,11-14H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyWDDLFTIZQIBVJA-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.84
Rot. Bonds9

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

3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111635919) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111635919
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N/Cc1ccccc1CC)NCC.I
InChIInChI=1S/C18H30N4O.HI/c1-4-12-20-17(23)11-13-21-18(19-6-3)22-14-16-10-8-7-9-15(16)5-2;/h7-10H,4-6,11-14H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyWDDLFTIZQIBVJA-UHFFFAOYSA-N
XLogP2.84
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.84
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'-benzyl-N-ethylcarbamimidoyl)amino]-N-propylpropanamide;hydroiodide
CID 110955045
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111635413
3-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111556745
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-propylacetamide;hydroiodide
CID 111175574
ethyl 4-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]butanoate;hydroiodide
CID 111636706
3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111889596
3-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 111342445
3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111181865
2-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111636495
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
N-butan-2-yl-3-[[N-ethyl-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111359085

Frequently Asked Questions

What is the IUPAC name of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111635919) is 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N/Cc1ccccc1CC)NCC.I.
What is the InChIKey of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is WDDLFTIZQIBVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-12-20-17(23)11-13-21-18(19-6-3)22-14-16-10-8-7-9-15(16)5-2;/h7-10H,4-6,11-14H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.84, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111635919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).