N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

C12H23F3N4O — CID 111499857

IUPACN-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C(C)C
InChIInChI=1S/C12H23F3N4O/c1-8(2)9(3)18-11(16-4)17-6-10(20)19(5)7-12(13,14)15/h8-9H,6-7H2,1-5H3,(H2,16,17,18)
InChIKeyRWMBCNCQKIEDLT-UHFFFAOYSA-N
MW296.34 g/mol
LogP1.22
Rot. Bonds5

About N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide

N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 111499857) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID111499857
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC NameN-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESC/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C(C)C
InChIInChI=1S/C12H23F3N4O/c1-8(2)9(3)18-11(16-4)17-6-10(20)19(5)7-12(13,14)15/h8-9H,6-7H2,1-5H3,(H2,16,17,18)
InChIKeyRWMBCNCQKIEDLT-UHFFFAOYSA-N
XLogP1.22
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 51.22
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 N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide (CID 111499857) is N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is C/N=C(/NCC(=O)N(C)CC(F)(F)F)NC(C)C(C)C.
What is the InChIKey of N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is RWMBCNCQKIEDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-8(2)9(3)18-11(16-4)17-6-10(20)19(5)7-12(13,14)15/h8-9H,6-7H2,1-5H3,(H2,16,17,18).
What are the key properties of N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide?
N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 296.34 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[N'-methyl-N-(3-methylbutan-2-yl)carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 111499857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).