N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide

C21H28N4O — CID 111134571

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H28N4O/c1-22-21(23-15-13-18-9-5-3-6-10-18)24-16-14-20(26)25(2)17-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyPLMODHBKKJRJDI-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.44
Rot. Bonds8

About N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide

N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide (PubChem CID 111134571) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
PubChem CID111134571
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H28N4O/c1-22-21(23-15-13-18-9-5-3-6-10-18)24-16-14-20(26)25(2)17-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyPLMODHBKKJRJDI-UHFFFAOYSA-N
XLogP2.44
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111134186
N-benzyl-3-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-methylpropanamide
CID 111896983
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950
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
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111610703
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-3-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111531754
N-benzyl-N-methyl-3-[[N'-methyl-N-[(3-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propanamide
CID 111893999

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide (CID 111134571) is N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)N(C)Cc1ccccc1)NCCc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide?
The InChIKey is PLMODHBKKJRJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-22-21(23-15-13-18-9-5-3-6-10-18)24-16-14-20(26)25(2)17-19-11-7-4-8-12-19/h3-12H,13-17H2,1-2H3,(H2,22,23,24).
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide?
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide has a molecular weight of 352.48 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111134571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).