N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C19H25F3N6O — CID 111904447

IUPACN-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCCn1cccn1)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N6O/c1-2-23-18(25-9-3-13-28-14-4-10-27-28)26-12-11-24-17(29)15-5-7-16(8-6-15)19(20,21)22/h4-8,10,14H,2-3,9,11-13H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyIOBIQGQXHRTNKK-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.28
Rot. Bonds9

About N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111904447) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111904447
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC NameN-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CCCn1cccn1)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H25F3N6O/c1-2-23-18(25-9-3-13-28-14-4-10-27-28)26-12-11-24-17(29)15-5-7-16(8-6-15)19(20,21)22/h4-8,10,14H,2-3,9,11-13H2,1H3,(H,24,29)(H2,23,25,26)
InChIKeyIOBIQGQXHRTNKK-UHFFFAOYSA-N
XLogP2.28
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111626432
N-[2-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111404770
methyl 4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzoate
CID 111903911
N-[2-[[N-ethyl-N'-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111014250
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-(3-anilinopropyl)-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904869
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111362002
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
1-ethyl-3-(3-pyrazol-1-ylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268369
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
N-[4-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111906029
N-[2-[[N'-methyl-N-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111904534

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111904447) is N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN/C(=N\CCCn1cccn1)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IOBIQGQXHRTNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c1-2-23-18(25-9-3-13-28-14-4-10-27-28)26-12-11-24-17(29)15-5-7-16(8-6-15)19(20,21)22/h4-8,10,14H,2-3,9,11-13H2,1H3,(H,24,29)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 410.44 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111904447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).