N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

C21H37IN4O2 — CID 111401584

IUPACN-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-22-21(23-13-9-15-27-17-18(2)3)24-14-12-20(26)25(4)16-19-10-7-6-8-11-19;/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyQKJXCTDDLSERON-UHFFFAOYSA-N
MW504.46 g/mol
LogP3.27
Rot. Bonds12

About N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (PubChem CID 111401584) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
PubChem CID111401584
Molecular FormulaC21H37IN4O2
Molecular Weight504.46 g/mol
Exact Mass504.20
IUPAC NameN-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCC(=O)N(C)Cc1ccccc1.I
InChIInChI=1S/C21H36N4O2.HI/c1-5-22-21(23-13-9-15-27-17-18(2)3)24-14-12-20(26)25(4)16-19-10-7-6-8-11-19;/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H
InChIKeyQKJXCTDDLSERON-UHFFFAOYSA-N
XLogP3.27
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.46
LogP ≤ 53.27
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'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
N-benzyl-3-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 110978436
N-benzyl-3-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]-N-methylpropanamide
CID 111627434
1-[3-[benzyl(methyl)amino]propyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111223998
1-(2-benzylsulfinylethyl)-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768546
N-benzyl-3-[[N-ethyl-N'-(2-methoxy-2-methylpropyl)carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111606430
1-[3-[benzyl(methyl)amino]butyl]-2-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111719691
N-benzyl-3-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111184125
2-[3-[benzyl(methyl)amino]propyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 111945502
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,N-diethyl-3-[[N-ethyl-N'-[2-(2-methylpropoxy)ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111941816

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide (CID 111401584) is N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCC(=O)N(C)Cc1ccccc1.I.
What is the InChIKey of N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is QKJXCTDDLSERON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-22-21(23-13-9-15-27-17-18(2)3)24-14-12-20(26)25(4)16-19-10-7-6-8-11-19;/h6-8,10-11,18H,5,9,12-17H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.27, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-ethyl-N'-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 111401584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).