1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

C16H27FN4 — CID 111233403

IUPAC1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C16H27FN4/c1-16(2,12-21(4)5)11-20-15(18-3)19-10-13-6-8-14(17)9-7-13/h6-9H,10-12H2,1-5H3,(H2,18,19,20)
InChIKeyXNFZAHBVLBHOKC-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.08
Rot. Bonds6

About 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111233403) has the molecular formula C16H27FN4 and a molecular weight of 294.42 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111233403
Molecular FormulaC16H27FN4
Molecular Weight294.42 g/mol
Exact Mass294.22
IUPAC Name1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1ccc(F)cc1)NCC(C)(C)CN(C)C
InChIInChI=1S/C16H27FN4/c1-16(2,12-21(4)5)11-20-15(18-3)19-10-13-6-8-14(17)9-7-13/h6-9H,10-12H2,1-5H3,(H2,18,19,20)
InChIKeyXNFZAHBVLBHOKC-UHFFFAOYSA-N
XLogP2.08
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.08
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

1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230733
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411525
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624775
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
tert-butyl N-[1-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-2-methylpropan-2-yl]carbamate;hydroiodide
CID 111773765
2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111500496
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200143
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232344
1-(2-ethylbutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111778493
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
CID 111576777

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine (CID 111233403) is 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1ccc(F)cc1)NCC(C)(C)CN(C)C.
What is the InChIKey of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is XNFZAHBVLBHOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN4/c1-16(2,12-21(4)5)11-20-15(18-3)19-10-13-6-8-14(17)9-7-13/h6-9H,10-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine?
1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 294.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111233403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).