1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea

C20H29FN2O2 — CID 71796603

IUPAC1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
SMILESO=C(NCC1(c2ccc(F)cc2)CCOCC1)NC1CCCCCC1
InChIInChI=1S/C20H29FN2O2/c21-17-9-7-16(8-10-17)20(11-13-25-14-12-20)15-22-19(24)23-18-5-3-1-2-4-6-18/h7-10,18H,1-6,11-15H2,(H2,22,23,24)
InChIKeyBWOASBATWZULCA-UHFFFAOYSA-N
MW348.46 g/mol
LogP3.90
Rot. Bonds4

About 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea

1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea (PubChem CID 71796603) has the molecular formula C20H29FN2O2 and a molecular weight of 348.46 g/mol. Its IUPAC name is 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea.

Molecular Properties

Compound Name1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
PubChem CID71796603
Molecular FormulaC20H29FN2O2
Molecular Weight348.46 g/mol
Exact Mass348.22
IUPAC Name1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea
SMILESO=C(NCC1(c2ccc(F)cc2)CCOCC1)NC1CCCCCC1
InChIInChI=1S/C20H29FN2O2/c21-17-9-7-16(8-10-17)20(11-13-25-14-12-20)15-22-19(24)23-18-5-3-1-2-4-6-18/h7-10,18H,1-6,11-15H2,(H2,22,23,24)
InChIKeyBWOASBATWZULCA-UHFFFAOYSA-N
XLogP3.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-3-[(4-phenyloxan-4-yl)methyl]urea
CID 38287346
(1S)-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 94614538
3-ethylsulfanyl-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]propanamide
CID 47070997
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 71877832
2-amino-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-(oxan-4-yl)acetamide;hydrochloride
CID 120789789
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119303720
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
1-cyclopentyl-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214574
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]adamantane-1-carboxamide
CID 27450003
2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182430
(3R)-1-N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]pyrrolidine-1,3-dicarboxamide
CID 94656646
1-cycloheptyl-3-[(4-phenylsulfanyloxan-4-yl)methyl]urea
CID 90604925

Frequently Asked Questions

What is the IUPAC name of 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea?
The IUPAC name of 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea (CID 71796603) is 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea.
What is the SMILES notation for 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea?
The canonical SMILES for 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea is O=C(NCC1(c2ccc(F)cc2)CCOCC1)NC1CCCCCC1.
What is the InChIKey of 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea?
The InChIKey is BWOASBATWZULCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2/c21-17-9-7-16(8-10-17)20(11-13-25-14-12-20)15-22-19(24)23-18-5-3-1-2-4-6-18/h7-10,18H,1-6,11-15H2,(H2,22,23,24).
What are the key properties of 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea?
1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea has a molecular weight of 348.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cycloheptyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]urea is sourced from PubChem (CID 71796603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).