3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

C14H26F3N5O — CID 111914156

IUPAC3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c1-10(2)20-12(23)4-6-19-13(18-3)21-11-5-7-22(8-11)9-14(15,16)17/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,18,19,21)
InChIKeyWJHHRZYMJZOFGE-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.70
Rot. Bonds6

About 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide

3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (PubChem CID 111914156) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
PubChem CID111914156
Molecular FormulaC14H26F3N5O
Molecular Weight337.39 g/mol
Exact Mass337.21
IUPAC Name3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide
SMILESC/N=C(\NCCC(=O)NC(C)C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c1-10(2)20-12(23)4-6-19-13(18-3)21-11-5-7-22(8-11)9-14(15,16)17/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,18,19,21)
InChIKeyWJHHRZYMJZOFGE-UHFFFAOYSA-N
XLogP0.70
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

methyl 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanoate
CID 111915813
N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111916094
3-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-propan-2-ylpropanamide
CID 110992517
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914520
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111914296
ethyl 4-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]butanoate
CID 111913888
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 97214100
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913848
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
3-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 111909059
2-methyl-1-(3-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 84584164
1-cyclohexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110957530

Frequently Asked Questions

What is the IUPAC name of 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide (CID 111914156) is 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is C/N=C(\NCCC(=O)NC(C)C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is WJHHRZYMJZOFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c1-10(2)20-12(23)4-6-19-13(18-3)21-11-5-7-22(8-11)9-14(15,16)17/h10-11H,4-9H2,1-3H3,(H,20,23)(H2,18,19,21).
What are the key properties of 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide?
3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 337.39 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111914156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).