N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C17H25F3N4O — CID 111777514

IUPACN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCC(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H25F3N4O/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyPIIJIINTQIUIMO-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.48
Rot. Bonds6

About N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111777514) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111777514
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC NameN,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCC(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C
InChIInChI=1S/C17H25F3N4O/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23)
InChIKeyPIIJIINTQIUIMO-UHFFFAOYSA-N
XLogP2.48
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.48
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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Related Compounds

2-[[N'-[(4-fluorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111753588
N,N-dimethyl-2-[[N-propyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111777548
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-(2-methylpropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111777858
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111777621
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768338
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N'-[[6-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 110036194
2-[[N'-[(3-chloro-4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048111
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N'-[(4-bromophenyl)methyl]-N-(2-ethylbutyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111984745

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111777514) is N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CC(C)CN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is PIIJIINTQIUIMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-12(2)9-21-16(23-11-15(25)24(3)4)22-10-13-5-7-14(8-6-13)17(18,19)20/h5-8,12H,9-11H2,1-4H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 358.41 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-(2-methylpropyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111777514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).