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

C19H33IN4O2 — CID 111224268

IUPACN-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-4-20-19(21-13-9-15-25-5-2)22-14-12-18(24)23(3)16-17-10-7-6-8-11-17;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22);1H
InChIKeySGWJAWPIZNAYGF-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.63
Rot. Bonds11

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

N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111224268) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111224268
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC NameN-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCC)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-4-20-19(21-13-9-15-25-5-2)22-14-12-18(24)23(3)16-17-10-7-6-8-11-17;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22);1H
InChIKeySGWJAWPIZNAYGF-UHFFFAOYSA-N
XLogP2.63
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111401584
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111606430
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
3-[[N'-[3-[benzyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]-N,N-diethylpropanamide;hydroiodide
CID 111942064
N-benzyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111232840
N-benzyl-3-[[N'-(2-ethoxyethyl)-N-ethylcarbamimidoyl]amino]propanamide
CID 111897161

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111224268) is N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCCOCC)NCCC(=O)N(C)Cc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is SGWJAWPIZNAYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-4-20-19(21-13-9-15-25-5-2)22-14-12-18(24)23(3)16-17-10-7-6-8-11-17;/h6-8,10-11H,4-5,9,12-16H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111224268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).