N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

C18H25F3N4O — CID 110049796

IUPACN,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC=C(C)CN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C18H25F3N4O/c1-13(2)12-25(5)17(23-11-16(26)24(3)4)22-10-14-7-6-8-15(9-14)18(19,20)21/h6-9H,1,10-12H2,2-5H3,(H,22,23)
InChIKeyGJUDLISPKJKBQT-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.75
Rot. Bonds6

About N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide

N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 110049796) has the molecular formula C18H25F3N4O and a molecular weight of 370.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID110049796
Molecular FormulaC18H25F3N4O
Molecular Weight370.42 g/mol
Exact Mass370.20
IUPAC NameN,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESC=C(C)CN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C
InChIInChI=1S/C18H25F3N4O/c1-13(2)12-25(5)17(23-11-16(26)24(3)4)22-10-14-7-6-8-15(9-14)18(19,20)21/h6-9H,1,10-12H2,2-5H3,(H,22,23)
InChIKeyGJUDLISPKJKBQT-UHFFFAOYSA-N
XLogP2.75
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[[N-methyl-N-pent-4-enyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110043843
2-[[N-(furan-2-ylmethyl)-N-methyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037865
N,N-diethyl-2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]-methylamino]acetamide;hydroiodide
CID 111010000
N,N-dimethyl-2-[[N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110049064
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363748
3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111268011

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 110049796) is N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is C=C(C)CN(C)/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is GJUDLISPKJKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O/c1-13(2)12-25(5)17(23-11-16(26)24(3)4)22-10-14-7-6-8-15(9-14)18(19,20)21/h6-9H,1,10-12H2,2-5H3,(H,22,23).
What are the key properties of N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 370.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 110049796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).