2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C18H26F3N5O — CID 111316484

IUPAC2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H26F3N5O/c1-11(2)26-8-6-12(7-9-26)24-18(22-3)23-10-15(27)25-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyRJUKTYRTYJCZNE-UHFFFAOYSA-N
MW385.43 g/mol
LogP2.08
Rot. Bonds5

About 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111316484) has the molecular formula C18H26F3N5O and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111316484
Molecular FormulaC18H26F3N5O
Molecular Weight385.43 g/mol
Exact Mass385.21
IUPAC Name2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(C(C)C)CC1
InChIInChI=1S/C18H26F3N5O/c1-11(2)26-8-6-12(7-9-26)24-18(22-3)23-10-15(27)25-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,25,27)(H2,22,23,24)
InChIKeyRJUKTYRTYJCZNE-UHFFFAOYSA-N
XLogP2.08
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-(1-acetylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 119133307
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-phenylacetamide
CID 111316874
2-[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111910776
2-[[N-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111921102
2-[[N-(1-benzyl-2-methylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 109458867
2-(4-hydroxypiperidin-1-yl)-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]propanamide
CID 46614754
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111317815
2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111386506
N-(furan-2-ylmethyl)-2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]acetamide
CID 111317966
3-fluoro-4-methyl-N-[2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]ethyl]benzamide
CID 111317130
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111845455

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111316484) is 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(\NCC(=O)Nc1ccc(F)c(F)c1F)NC1CCN(C(C)C)CC1.
What is the InChIKey of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is RJUKTYRTYJCZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O/c1-11(2)26-8-6-12(7-9-26)24-18(22-3)23-10-15(27)25-14-5-4-13(19)16(20)17(14)21/h4-5,11-12H,6-10H2,1-3H3,(H,25,27)(H2,22,23,24).
What are the key properties of 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 385.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111316484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).