N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

C17H28N4O2 — CID 111896983

IUPACN-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCOCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H28N4O2/c1-4-23-13-12-20-17(18-2)19-11-10-16(22)21(3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyJZMZGVNWSAAIOH-UHFFFAOYSA-N
MW320.44 g/mol
LogP1.24
Rot. Bonds9

About N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide

N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (PubChem CID 111896983) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
PubChem CID111896983
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC NameN-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
SMILESCCOCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C17H28N4O2/c1-4-23-13-12-20-17(18-2)19-11-10-16(22)21(3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H2,18,19,20)
InChIKeyJZMZGVNWSAAIOH-UHFFFAOYSA-N
XLogP1.24
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 51.24
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'}

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Related Compounds

N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
1-[3-[benzyl(methyl)amino]propyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896924
N-benzyl-3-[[N'-(3-ethoxypropyl)-N-ethylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111224268
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111236635
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111266055
N-benzyl-N-methyl-3-[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]propanamide
CID 110949232
4-[[[N-[3-[benzyl(methyl)amino]-3-oxopropyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875280
N-benzyl-3-[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111266054
N-benzyl-N-methyl-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110969789
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The IUPAC name of N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide (CID 111896983) is N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide.
What is the SMILES notation for N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The canonical SMILES for N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is CCOCCN/C(=N\C)NCCC(=O)N(C)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
The InChIKey is JZMZGVNWSAAIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-4-23-13-12-20-17(18-2)19-11-10-16(22)21(3)14-15-8-6-5-7-9-15/h5-9H,4,10-14H2,1-3H3,(H2,18,19,20).
What are the key properties of N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide?
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide has a molecular weight of 320.44 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide is sourced from PubChem (CID 111896983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).