3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea

C16H22FN3O3 — CID 72899838

IUPAC3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
SMILESCOc1cc(NC(=O)N(C)CCN2CCCCC2=O)ccc1F
InChIInChI=1S/C16H22FN3O3/c1-19(9-10-20-8-4-3-5-15(20)21)16(22)18-12-6-7-13(17)14(11-12)23-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,22)
InChIKeyHNBVZRQMKHQAEG-UHFFFAOYSA-N
MW323.37 g/mol
LogP2.31
Rot. Bonds5

About 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea

3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea (PubChem CID 72899838) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea.

Molecular Properties

Compound Name3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
PubChem CID72899838
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Name3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea
SMILESCOc1cc(NC(=O)N(C)CCN2CCCCC2=O)ccc1F
InChIInChI=1S/C16H22FN3O3/c1-19(9-10-20-8-4-3-5-15(20)21)16(22)18-12-6-7-13(17)14(11-12)23-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,22)
InChIKeyHNBVZRQMKHQAEG-UHFFFAOYSA-N
XLogP2.31
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluoro-3-methoxyphenyl)azepane-1-carboxamide
CID 114839187
3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propanoic acid
CID 122080094
3-[[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122076235
1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]-3-[3-[(E)-2-pyridin-2-ylethenyl]phenyl]urea;hydrochloride
CID 154901074
N-(4-methoxy-3-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 87032394
tert-butyl N-[3-[[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl-methylamino]propyl]-N-methylcarbamate
CID 146146034
(2R)-1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 104979945
N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2-(2-oxoazepan-1-yl)acetamide
CID 9317785
2-[1-[(4-fluoro-3-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 114840396
1-methyl-3-(naphthalen-2-ylmethyl)-1-[2-(2-oxopyrrolidin-1-yl)ethyl]urea
CID 75475746
1-[(4-fluorophenyl)methyl]-1-methyl-3-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]urea
CID 60614515
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(2-oxoazepan-1-yl)acetate
CID 8573078

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea?
The IUPAC name of 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea (CID 72899838) is 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea.
What is the SMILES notation for 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea?
The canonical SMILES for 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea is COc1cc(NC(=O)N(C)CCN2CCCCC2=O)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea?
The InChIKey is HNBVZRQMKHQAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-19(9-10-20-8-4-3-5-15(20)21)16(22)18-12-6-7-13(17)14(11-12)23-2/h6-7,11H,3-5,8-10H2,1-2H3,(H,18,22).
What are the key properties of 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea?
3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea has a molecular weight of 323.37 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methoxyphenyl)-1-methyl-1-[2-(2-oxopiperidin-1-yl)ethyl]urea is sourced from PubChem (CID 72899838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).