N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide

C19H27F3N4O — CID 111687338

IUPACN,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C19H27F3N4O/c1-23-17(24-11-8-16(27)26(2)3)25-13-18(9-5-10-18)14-6-4-7-15(12-14)19(20,21)22/h4,6-7,12H,5,8-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyYNVDFRKTADCHIY-UHFFFAOYSA-N
MW384.45 g/mol
LogP2.77
Rot. Bonds6

About N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide

N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide (PubChem CID 111687338) has the molecular formula C19H27F3N4O and a molecular weight of 384.45 g/mol. Its IUPAC name is N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
PubChem CID111687338
Molecular FormulaC19H27F3N4O
Molecular Weight384.45 g/mol
Exact Mass384.21
IUPAC NameN,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
SMILESC/N=C(\NCCC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C19H27F3N4O/c1-23-17(24-11-8-16(27)26(2)3)25-13-18(9-5-10-18)14-6-4-7-15(12-14)19(20,21)22/h4,6-7,12H,5,8-11,13H2,1-3H3,(H2,23,24,25)
InChIKeyYNVDFRKTADCHIY-UHFFFAOYSA-N
XLogP2.77
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 52.77
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'}

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Related Compounds

3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875242
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 109393626
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
2-methyl-3-(methylamino)-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]propanamide
CID 119805139
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687257

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide (CID 111687338) is N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide is C/N=C(\NCCC(=O)N(C)C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide?
The InChIKey is YNVDFRKTADCHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4O/c1-23-17(24-11-8-16(27)26(2)3)25-13-18(9-5-10-18)14-6-4-7-15(12-14)19(20,21)22/h4,6-7,12H,5,8-11,13H2,1-3H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide?
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide has a molecular weight of 384.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide is sourced from PubChem (CID 111687338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).