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

C19H28F3N5O — CID 111386506

IUPAC2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H28F3N5O/c1-13-6-10-27(11-7-13)9-3-8-24-19(23-2)25-12-16(28)26-15-5-4-14(20)17(21)18(15)22/h4-5,13H,3,6-12H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyJNBGKTHIKDPPFK-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.33
Rot. Bonds7

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

2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111386506) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111386506
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC Name2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(\NCCCN1CCC(C)CC1)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C19H28F3N5O/c1-13-6-10-27(11-7-13)9-3-8-24-19(23-2)25-12-16(28)26-15-5-4-14(20)17(21)18(15)22/h4-5,13H,3,6-12H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyJNBGKTHIKDPPFK-UHFFFAOYSA-N
XLogP2.33
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111341033
2-[[N-(1-acetylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 119133307
2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
2-[[N'-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111316484
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111362243
2-[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111896632
2-[[N-methyl-C-(3-methylpiperidin-1-yl)carbonimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111144387
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 119132949
2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111389809
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111229102

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111386506) is 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(\NCCCN1CCC(C)CC1)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is JNBGKTHIKDPPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-13-6-10-27(11-7-13)9-3-8-24-19(23-2)25-12-16(28)26-15-5-4-14(20)17(21)18(15)22/h4-5,13H,3,6-12H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 399.46 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111386506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).