2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C12H21F3N4O — CID 111495846

IUPAC2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1
InChIInChI=1S/C12H21F3N4O/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyKWMLIGPJGMFWFM-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.11
Rot. Bonds4

About 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111495846) has the molecular formula C12H21F3N4O and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111495846
Molecular FormulaC12H21F3N4O
Molecular Weight294.32 g/mol
Exact Mass294.17
IUPAC Name2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1
InChIInChI=1S/C12H21F3N4O/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18)
InChIKeyKWMLIGPJGMFWFM-UHFFFAOYSA-N
XLogP1.11
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.11
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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Frequently Asked Questions

What is the IUPAC name of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 111495846) is 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(\NCC(=O)N(C)CC(F)(F)F)NC1CCCC1.
What is the InChIKey of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is KWMLIGPJGMFWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4O/c1-16-11(18-9-5-3-4-6-9)17-7-10(20)19(2)8-12(13,14)15/h9H,3-8H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 294.32 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111495846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).