N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide

C19H29F3N4O — CID 111385210

IUPACN-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O/c1-17(2,3)26-15(27)11-24-16(23-6)25-12-18(4,5)13-8-7-9-14(10-13)19(20,21)22/h7-10H,11-12H2,1-6H3,(H,26,27)(H2,23,24,25)
InChIKeyWJCWOWKLHRGPDE-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.06
Rot. Bonds5

About N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide (PubChem CID 111385210) has the molecular formula C19H29F3N4O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
PubChem CID111385210
Molecular FormulaC19H29F3N4O
Molecular Weight386.46 g/mol
Exact Mass386.23
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H29F3N4O/c1-17(2,3)26-15(27)11-24-16(23-6)25-12-18(4,5)13-8-7-9-14(10-13)19(20,21)22/h7-10H,11-12H2,1-6H3,(H,26,27)(H2,23,24,25)
InChIKeyWJCWOWKLHRGPDE-UHFFFAOYSA-N
XLogP3.06
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.06
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'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N-[2-(4-bromophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111385018
N-tert-butyl-2-[[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111384357
N-tert-butyl-2-[[N'-methyl-N-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111385087
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111625372
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111948604
N-tert-butyl-2-[[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]acetamide
CID 111385124
2-methyl-3-(methylamino)-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]propanamide;hydrochloride
CID 119771425
2-methyl-1-[2-methyl-2-(3-methylphenyl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472925
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383187
N-tert-butyl-2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]acetamide
CID 111607489
tert-butyl 2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetate
CID 111783667

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide (CID 111385210) is N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NC(C)(C)C)NCC(C)(C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide?
The InChIKey is WJCWOWKLHRGPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O/c1-17(2,3)26-15(27)11-24-16(23-6)25-12-18(4,5)13-8-7-9-14(10-13)19(20,21)22/h7-10H,11-12H2,1-6H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide has a molecular weight of 386.46 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111385210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).