methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide

C19H29F3IN3O2 — CID 111711818

IUPACmethyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H28F3N3O2.HI/c1-14(15-7-6-8-16(13-15)19(20,21)22)10-12-25-18(23-2)24-11-5-4-9-17(26)27-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyACAGSEXIPGJRPW-UHFFFAOYSA-N
MW515.36 g/mol
LogP4.33
Rot. Bonds9

About methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111711818) has the molecular formula C19H29F3IN3O2 and a molecular weight of 515.36 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111711818
Molecular FormulaC19H29F3IN3O2
Molecular Weight515.36 g/mol
Exact Mass515.13
IUPAC Namemethyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCCC(C)c1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H28F3N3O2.HI/c1-14(15-7-6-8-16(13-15)19(20,21)22)10-12-25-18(23-2)24-11-5-4-9-17(26)27-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,23,24,25);1H
InChIKeyACAGSEXIPGJRPW-UHFFFAOYSA-N
XLogP4.33
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 54.33
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111711534
N-cyclopropyl-4-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]butanamide
CID 111711609
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711706
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711707
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]urea
CID 111542860
4-methyl-N-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]ethyl]-1,3-thiazole-5-carboxamide;hydroiodide
CID 111711810
2-methyl-1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711728
2-[3-[[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111990147
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
CID 111420582
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711515
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 109393707

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 111711818) is methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCCC(C)c1cccc(C(F)(F)F)c1.I.
What is the InChIKey of methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is ACAGSEXIPGJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N3O2.HI/c1-14(15-7-6-8-16(13-15)19(20,21)22)10-12-25-18(23-2)24-11-5-4-9-17(26)27-3;/h6-8,13-14H,4-5,9-12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 515.36 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]butyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111711818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).