N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide

C17H23F3N4O — CID 110990591

IUPACN-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCCC1
InChIInChI=1S/C17H23F3N4O/c1-21-16(24-14-4-2-3-5-14)23-11-10-22-15(25)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-5,10-11H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyNRCYGXRFEIOZOA-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.54
Rot. Bonds5

About N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 110990591) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID110990591
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC NameN-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESC/N=C(\NCCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCCC1
InChIInChI=1S/C17H23F3N4O/c1-21-16(24-14-4-2-3-5-14)23-11-10-22-15(25)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-5,10-11H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyNRCYGXRFEIOZOA-UHFFFAOYSA-N
XLogP2.54
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-bromo-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide;hydroiodide
CID 110959290
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723
N-[2-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111944551
N-[2-[(N-benzyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 110952959
2-chloro-N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]benzamide
CID 110958235
N-(2-amino-2-oxoethyl)-4-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110989612
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111189544
tert-butyl N-[3-[[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]amino]propyl]carbamate
CID 111886993
N-[2-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111522978
N-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111189543
N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111349841

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide (CID 110990591) is N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide is C/N=C(\NCCNC(=O)c1ccc(C(F)(F)F)cc1)NC1CCCC1.
What is the InChIKey of N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is NRCYGXRFEIOZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O/c1-21-16(24-14-4-2-3-5-14)23-11-10-22-15(25)12-6-8-13(9-7-12)17(18,19)20/h6-9,14H,2-5,10-11H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 356.39 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 110990591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).