N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C19H28F3N5O — CID 111260723

IUPACN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3N5O/c1-3-27-12-4-5-16(27)13-26-18(23-2)25-11-10-24-17(28)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,3-5,10-13H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyZIWLNMGPFQQNSU-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.08
Rot. Bonds7

About N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111260723) has the molecular formula C19H28F3N5O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111260723
Molecular FormulaC19H28F3N5O
Molecular Weight399.46 g/mol
Exact Mass399.22
IUPAC NameN-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H28F3N5O/c1-3-27-12-4-5-16(27)13-26-18(23-2)25-11-10-24-17(28)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,3-5,10-13H2,1-2H3,(H,24,28)(H2,23,25,26)
InChIKeyZIWLNMGPFQQNSU-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

4-chloro-N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111261305
N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111260910
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111262245
N-[2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111415880
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881
N-butan-2-yl-4-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111260471
N-[2-[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110990591
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111774329
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420780
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-hydrazinylbenzamide
CID 62248150

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111260723) is N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN1CCCC1CN/C(=N\C)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ZIWLNMGPFQQNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O/c1-3-27-12-4-5-16(27)13-26-18(23-2)25-11-10-24-17(28)14-6-8-15(9-7-14)19(20,21)22/h6-9,16H,3-5,10-13H2,1-2H3,(H,24,28)(H2,23,25,26).
What are the key properties of N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 399.46 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111260723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).