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

C13H23F3N4O — CID 109471061

IUPACN-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NC1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-17-12(19-9-7-13(14,15)16)18-8-6-11(21)20-10-4-2-3-5-10/h10H,2-9H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyJBWWXWZMKDSLRS-UHFFFAOYSA-N
MW308.35 g/mol
LogP1.55
Rot. Bonds6

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

N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (PubChem CID 109471061) has the molecular formula C13H23F3N4O and a molecular weight of 308.35 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
PubChem CID109471061
Molecular FormulaC13H23F3N4O
Molecular Weight308.35 g/mol
Exact Mass308.18
IUPAC NameN-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
SMILESC/N=C(/NCCC(=O)NC1CCCC1)NCCC(F)(F)F
InChIInChI=1S/C13H23F3N4O/c1-17-12(19-9-7-13(14,15)16)18-8-6-11(21)20-10-4-2-3-5-10/h10H,2-9H2,1H3,(H,20,21)(H2,17,18,19)
InChIKeyJBWWXWZMKDSLRS-UHFFFAOYSA-N
XLogP1.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.55
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-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide;hydroiodide
CID 109378300
N-cyclopentyl-3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propanamide
CID 109378301
N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471060
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471442
N-butan-2-yl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471443
2-Methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471882
2-Methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471883
N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 109471992
N-cyclohexyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide
CID 109471993
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109472024
3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide
CID 109472025
3-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 109472026

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The IUPAC name of N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide (CID 109471061) is N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The canonical SMILES for N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is C/N=C(/NCCC(=O)NC1CCCC1)NCCC(F)(F)F.
What is the InChIKey of N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
The InChIKey is JBWWXWZMKDSLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4O/c1-17-12(19-9-7-13(14,15)16)18-8-6-11(21)20-10-4-2-3-5-10/h10H,2-9H2,1H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide?
N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide has a molecular weight of 308.35 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propanamide is sourced from PubChem (CID 109471061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).