N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

C18H27F3N4O — CID 111300243

IUPACN-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4O/c1-5-13(2)24-16(26)10-11-23-17(22-3)25(4)12-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,5,10-12H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBVJLKIIBJIHKGG-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.02
Rot. Bonds7

About N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide

N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111300243) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111300243
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC NameN-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide
SMILESCCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H27F3N4O/c1-5-13(2)24-16(26)10-11-23-17(22-3)25(4)12-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,5,10-12H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyBVJLKIIBJIHKGG-UHFFFAOYSA-N
XLogP3.02
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide 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

2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575
3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 111299639
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111299997
N-tert-butyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111299996
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
1,2-dimethyl-3-[2-(1-methylpiperidin-4-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299549
3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299873
3-[2-(4-ethylpiperazin-1-yl)propyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299897
3-[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111285406
3-[2-(benzenesulfonyl)ethyl]-1,2-dimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299600

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide (CID 111300243) is N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is CCC(C)NC(=O)CCN/C(=N\C)N(C)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is BVJLKIIBJIHKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-5-13(2)24-16(26)10-11-23-17(22-3)25(4)12-14-6-8-15(9-7-14)18(19,20)21/h6-9,13H,5,10-12H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide?
N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 372.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111300243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).