N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C19H22F3N5O — CID 111295755

IUPACN-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O/c1-23-18(27-12-11-25-17(28)15-3-2-9-24-13-15)26-10-8-14-4-6-16(7-5-14)19(20,21)22/h2-7,9,13H,8,10-12H2,1H3,(H,25,28)(H2,23,26,27)
InChIKeyLNQQORIIUYOXTP-UHFFFAOYSA-N
MW393.41 g/mol
LogP2.24
Rot. Bonds7

About N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111295755) has the molecular formula C19H22F3N5O and a molecular weight of 393.41 g/mol. Its IUPAC name is N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111295755
Molecular FormulaC19H22F3N5O
Molecular Weight393.41 g/mol
Exact Mass393.18
IUPAC NameN-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESC/N=C(\NCCNC(=O)c1cccnc1)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H22F3N5O/c1-23-18(27-12-11-25-17(28)15-3-2-9-24-13-15)26-10-8-14-4-6-16(7-5-14)19(20,21)22/h2-7,9,13H,8,10-12H2,1H3,(H,25,28)(H2,23,26,27)
InChIKeyLNQQORIIUYOXTP-UHFFFAOYSA-N
XLogP2.24
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-pyridin-3-ylethyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295732
N-[3-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]propyl]benzamide
CID 111295499
N-[2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111649123
2-methyl-1-(2-pyridin-3-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111419963
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111358435
N-[2-[(N'-methyl-N-propylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111227620
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110952536
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]pyridine-3-carboxamide
CID 110964693
2-chloro-N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111295818
N-[2-[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111948431
N-[2-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111846517
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111295755) is N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is C/N=C(\NCCNC(=O)c1cccnc1)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is LNQQORIIUYOXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O/c1-23-18(27-12-11-25-17(28)15-3-2-9-24-13-15)26-10-8-14-4-6-16(7-5-14)19(20,21)22/h2-7,9,13H,8,10-12H2,1H3,(H,25,28)(H2,23,26,27).
What are the key properties of N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 393.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-methyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111295755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).