N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

C17H24F3IN4O2 — CID 111599505

IUPACN-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCCC1
InChIInChI=1S/C17H23F3N4O2.HI/c18-17(19,20)26-14-7-5-12(6-8-14)11-23-16(21)22-10-9-15(25)24-13-3-1-2-4-13;/h5-8,13H,1-4,9-11H2,(H,24,25)(H3,21,22,23);1H
InChIKeyWRQVRXSBXOOUNW-UHFFFAOYSA-N
MW500.30 g/mol
LogP3.06
Rot. Bonds7

About N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111599505) has the molecular formula C17H24F3IN4O2 and a molecular weight of 500.30 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111599505
Molecular FormulaC17H24F3IN4O2
Molecular Weight500.30 g/mol
Exact Mass500.09
IUPAC NameN-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESI.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCCC1
InChIInChI=1S/C17H23F3N4O2.HI/c18-17(19,20)26-14-7-5-12(6-8-14)11-23-16(21)22-10-9-15(25)24-13-3-1-2-4-13;/h5-8,13H,1-4,9-11H2,(H,24,25)(H3,21,22,23);1H
InChIKeyWRQVRXSBXOOUNW-UHFFFAOYSA-N
XLogP3.06
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.30
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111597827
1-(2-tert-butylsulfinylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111811493
N-propyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597740
1-[3-(4-methylpiperidin-1-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111597841
N-tert-butyl-2-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111597828
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
tert-butyl N-[2-methyl-1-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111757784
1-[2-(3,5-difluorophenyl)ethyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599888
N-[4-[[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111598861
N-cyclohexyl-3-[[5-(trifluoromethoxy)-2-pyridinyl]amino]propanamide
CID 133490173
N-cyclohexyl-3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111233542

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111599505) is N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is I.N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCCC(=O)NC1CCCC1.
What is the InChIKey of N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is WRQVRXSBXOOUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N4O2.HI/c18-17(19,20)26-14-7-5-12(6-8-14)11-23-16(21)22-10-9-15(25)24-13-3-1-2-4-13;/h5-8,13H,1-4,9-11H2,(H,24,25)(H3,21,22,23);1H.
What are the key properties of N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 500.30 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N'-[[4-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111599505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).