1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea

C18H28FN3O2 — CID 95768873

IUPAC1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccc(F)cc1)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H28FN3O2/c1-14(12-15-4-6-16(19)7-5-15)21-17(23)20-13-18(22(2)3)8-10-24-11-9-18/h4-7,14H,8-13H2,1-3H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyCKTFPZPIKYFNTG-AWEZNQCLSA-N
MW337.44 g/mol
LogP2.17
Rot. Bonds6

About 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea (PubChem CID 95768873) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea
PubChem CID95768873
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Name1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea
SMILESC[C@@H](Cc1ccc(F)cc1)NC(=O)NCC1(N(C)C)CCOCC1
InChIInChI=1S/C18H28FN3O2/c1-14(12-15-4-6-16(19)7-5-15)21-17(23)20-13-18(22(2)3)8-10-24-11-9-18/h4-7,14H,8-13H2,1-3H3,(H2,20,21,23)/t14-/m0/s1
InChIKeyCKTFPZPIKYFNTG-AWEZNQCLSA-N
XLogP2.17
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea with MolForge

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Related Compounds

1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2R)-1-thiophen-3-ylpropan-2-yl]urea
CID 95768876
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 56790222
1-[(2S)-1-(4-fluorophenyl)-3-methylbutan-2-yl]-3-[(4-hydroxyoxan-4-yl)methyl]urea
CID 95969362
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
CID 167889797
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
N-[1-(4-fluorophenyl)propan-2-yl]-4-methylpiperidine-4-carboxamide
CID 63122933
3-(4-fluorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-2-methylpropanamide
CID 110310309
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
(2S)-4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839824
4-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]-2-hydroxybutanoic acid
CID 107839823
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-methyl-3-(methylamino)propanamide
CID 119885266

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea?
The IUPAC name of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea (CID 95768873) is 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea?
The canonical SMILES for 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea is C[C@@H](Cc1ccc(F)cc1)NC(=O)NCC1(N(C)C)CCOCC1.
What is the InChIKey of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea?
The InChIKey is CKTFPZPIKYFNTG-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-14(12-15-4-6-16(19)7-5-15)21-17(23)20-13-18(22(2)3)8-10-24-11-9-18/h4-7,14H,8-13H2,1-3H3,(H2,20,21,23)/t14-/m0/s1.
What are the key properties of 1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea?
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea has a molecular weight of 337.44 g/mol, XLogP of 2.17, 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-[(2S)-1-(4-fluorophenyl)propan-2-yl]urea is sourced from PubChem (CID 95768873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).