1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C18H29FN4O — CID 111782808

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H29FN4O/c1-20-17(21-11-8-15-4-6-16(19)7-5-15)22-14-18(23(2)3)9-12-24-13-10-18/h4-7H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyABNHRGZWEOOHIZ-UHFFFAOYSA-N
MW336.45 g/mol
LogP1.64
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111782808) has the molecular formula C18H29FN4O and a molecular weight of 336.45 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111782808
Molecular FormulaC18H29FN4O
Molecular Weight336.45 g/mol
Exact Mass336.23
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H29FN4O/c1-20-17(21-11-8-15-4-6-16(19)7-5-15)22-14-18(23(2)3)9-12-24-13-10-18/h4-7H,8-14H2,1-3H3,(H2,20,21,22)
InChIKeyABNHRGZWEOOHIZ-UHFFFAOYSA-N
XLogP1.64
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111781413
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111829109
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111786478
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111782721
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 56790222
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111786735
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111208186
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111782808) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is C/N=C(\NCCc1ccc(F)cc1)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is ABNHRGZWEOOHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O/c1-20-17(21-11-8-15-4-6-16(19)7-5-15)22-14-18(23(2)3)9-12-24-13-10-18/h4-7H,8-14H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 336.45 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111782808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).