N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

C17H23F4IN4O — CID 111889822

IUPACN-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C17H22F4N4O.HI/c1-22-16(23-8-2-3-15(26)25-13-6-7-13)24-10-11-4-5-12(18)9-14(11)17(19,20)21;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXVXHUMOKSOLZAD-UHFFFAOYSA-N
MW502.29 g/mol
LogP3.19
Rot. Bonds7

About N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide

N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (PubChem CID 111889822) has the molecular formula C17H23F4IN4O and a molecular weight of 502.29 g/mol. Its IUPAC name is N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
PubChem CID111889822
Molecular FormulaC17H23F4IN4O
Molecular Weight502.29 g/mol
Exact Mass502.09
IUPAC NameN-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)NC1CC1)NCc1ccc(F)cc1C(F)(F)F.I
InChIInChI=1S/C17H22F4N4O.HI/c1-22-16(23-8-2-3-15(26)25-13-6-7-13)24-10-11-4-5-12(18)9-14(11)17(19,20)21;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,25,26)(H2,22,23,24);1H
InChIKeyXVXHUMOKSOLZAD-UHFFFAOYSA-N
XLogP3.19
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.29
LogP ≤ 53.19
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
1-(3-ethoxypropyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111223236
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400716
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111890195
N-[3-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111889546
N-cyclopropyl-4-[[N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111888530
1-[7-(dimethylamino)heptyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889979
1-[3-(diethylamino)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889247
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407594
N-cyclopropyl-4-[[N-[[2-(cyclopropylmethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111576967
1-[3-(benzenesulfonyl)propyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889572
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642286

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide (CID 111889822) is N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)NC1CC1)NCc1ccc(F)cc1C(F)(F)F.I.
What is the InChIKey of N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
The InChIKey is XVXHUMOKSOLZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F4N4O.HI/c1-22-16(23-8-2-3-15(26)25-13-6-7-13)24-10-11-4-5-12(18)9-14(11)17(19,20)21;/h4-5,9,13H,2-3,6-8,10H2,1H3,(H,25,26)(H2,22,23,24);1H.
What are the key properties of N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide?
N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide has a molecular weight of 502.29 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111889822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).