N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

C11H19F3N4O — CID 111999419

IUPACN-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-15-10(17-5-4-11(12,13)14)18-7-6-16-9(19)8-2-3-8/h8H,2-7H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyPSZVJOCTEZSUIJ-UHFFFAOYSA-N
MW280.29 g/mol
LogP0.63
Rot. Bonds6

About N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide

N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (PubChem CID 111999419) has the molecular formula C11H19F3N4O and a molecular weight of 280.29 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
PubChem CID111999419
Molecular FormulaC11H19F3N4O
Molecular Weight280.29 g/mol
Exact Mass280.15
IUPAC NameN-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
SMILESC/N=C(/NCCNC(=O)C1CC1)NCCC(F)(F)F
InChIInChI=1S/C11H19F3N4O/c1-15-10(17-5-4-11(12,13)14)18-7-6-16-9(19)8-2-3-8/h8H,2-7H2,1H3,(H,16,19)(H2,15,17,18)
InChIKeyPSZVJOCTEZSUIJ-UHFFFAOYSA-N
XLogP0.63
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(N-ethyl-N'-methylcarbamimidoyl)amino]ethyl]cyclopropanecarboxamide
CID 111927159
4-amino-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63227240
N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110940168
2,2-dimethyl-N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]propanamide
CID 109471271
N-[2-[[N'-methyl-N-(4-methylpentyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927132
tert-butyl N-[3-[[N-[2-(cyclopropanecarbonylamino)ethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886359
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]cyclohexanecarboxamide
CID 111225319
N-(5,5,5-trifluoropentyl)cyclopropanecarboxamide
CID 115491611
N-[2-[[N'-methyl-N-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111627763
N-[2-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111406361
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111239506
4-amino-3-methyl-N-(3,3,3-trifluoropropyl)cyclohexane-1-carboxamide
CID 63231231

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide (CID 111999419) is N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is C/N=C(/NCCNC(=O)C1CC1)NCCC(F)(F)F.
What is the InChIKey of N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
The InChIKey is PSZVJOCTEZSUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4O/c1-15-10(17-5-4-11(12,13)14)18-7-6-16-9(19)8-2-3-8/h8H,2-7H2,1H3,(H,16,19)(H2,15,17,18).
What are the key properties of N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide?
N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide has a molecular weight of 280.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide is sourced from PubChem (CID 111999419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).