N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide

C15H21F3N4O — CID 109472981

IUPACN-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyRJKCXFBAKACGGM-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.81
Rot. Bonds7

About N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide

N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (PubChem CID 109472981) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
PubChem CID109472981
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC NameN-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NCc1ccccc1)NCCC(F)(F)F
InChIInChI=1S/C15H21F3N4O/c1-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23)(H2,19,20,21)
InChIKeyRJKCXFBAKACGGM-UHFFFAOYSA-N
XLogP1.81
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.81
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'}

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Related Compounds

N-benzyl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111225373
N-benzyl-3-[(N-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 111152016
N-benzyl-3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propanamide
CID 110965696
N-benzyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111228799
N-benzyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide
CID 110981329
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205
N-benzyl-3-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111947217
2-methyl-1-[(4-phenylmethoxyphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471607
N-benzyl-3-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111626391
N-benzyl-3-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111175520
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
N-benzyl-3-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide
CID 111903437

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (CID 109472981) is N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NCc1ccccc1)NCCC(F)(F)F.
What is the InChIKey of N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The InChIKey is RJKCXFBAKACGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c1-19-14(21-10-8-15(16,17)18)20-9-7-13(23)22-11-12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide has a molecular weight of 330.35 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 109472981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).