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

C11H21F3N4O — CID 109472025

IUPAC3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-3-6-16-9(19)4-7-17-10(15-2)18-8-5-11(12,13)14/h3-8H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyORBBAHTXMDHMHW-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.02
Rot. Bonds7

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

3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide (PubChem CID 109472025) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
PubChem CID109472025
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)CCN/C(=N\C)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-3-6-16-9(19)4-7-17-10(15-2)18-8-5-11(12,13)14/h3-8H2,1-2H3,(H,16,19)(H2,15,17,18)
InChIKeyORBBAHTXMDHMHW-UHFFFAOYSA-N
XLogP1.02
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.02
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

3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 109474550
3-[(N,N'-dimethylcarbamimidoyl)amino]-N-propylpropanamide
CID 110917952
N-benzyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109472981
3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]-N-propylpropanamide
CID 110983294
3-[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111345278
3-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111605384
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205
N-(5-methyl-2-pyridinyl)-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109473511
N-butan-2-yl-3-[(N'-methyl-N-propylcarbamimidoyl)amino]propanamide
CID 111228643
3-[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111636633
3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111416418

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The IUPAC name of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide (CID 109472025) is 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide.
What is the SMILES notation for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The canonical SMILES for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide is CCCNC(=O)CCN/C(=N\C)NCCC(F)(F)F.
What is the InChIKey of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
The InChIKey is ORBBAHTXMDHMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-3-6-16-9(19)4-7-17-10(15-2)18-8-5-11(12,13)14/h3-8H2,1-2H3,(H,16,19)(H2,15,17,18).
What are the key properties of 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide?
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide has a molecular weight of 282.31 g/mol, XLogP of 1.02, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide is sourced from PubChem (CID 109472025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).