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

C18H23F3N6O — CID 111863183

IUPACN,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccnn1C
InChIInChI=1S/C18H23F3N6O/c1-26(2)16(28)12-24-17(23-11-15-7-8-25-27(15)3)22-10-13-5-4-6-14(9-13)18(19,20)21/h4-9H,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyKCPKIEROZXYGFW-UHFFFAOYSA-N
MW396.42 g/mol
LogP1.76
Rot. Bonds6

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

N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (PubChem CID 111863183) has the molecular formula C18H23F3N6O and a molecular weight of 396.42 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
PubChem CID111863183
Molecular FormulaC18H23F3N6O
Molecular Weight396.42 g/mol
Exact Mass396.19
IUPAC NameN,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccnn1C
InChIInChI=1S/C18H23F3N6O/c1-26(2)16(28)12-24-17(23-11-15-7-8-25-27(15)3)22-10-13-5-4-6-14(9-13)18(19,20)21/h4-9H,10-12H2,1-3H3,(H2,22,23,24)
InChIKeyKCPKIEROZXYGFW-UHFFFAOYSA-N
XLogP1.76
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N,N-dimethyl-2-[[N-(3-pyrazol-1-ylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863148
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822
2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
2-[[N-(4-methoxy-2,2-dimethylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033835
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111862846
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
N,N-dimethyl-2-[[N-[3-(2-methylpropoxy)propyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111863221
N,N-dimethyl-2-[[N-[1-(5-methylfuran-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111906982
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038883

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide (CID 111863183) is N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is CN(C)C(=O)CN/C(=N\Cc1cccc(C(F)(F)F)c1)NCc1ccnn1C.
What is the InChIKey of N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
The InChIKey is KCPKIEROZXYGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O/c1-26(2)16(28)12-24-17(23-11-15-7-8-25-27(15)3)22-10-13-5-4-6-14(9-13)18(19,20)21/h4-9H,10-12H2,1-3H3,(H2,22,23,24).
What are the key properties of N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide?
N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide has a molecular weight of 396.42 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[N-[(2-methylpyrazol-3-yl)methyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide is sourced from PubChem (CID 111863183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).