3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

C17H25F2N3O2 — CID 49137205

IUPAC3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C17H25F2N3O2/c1-21(11-13-3-5-15(24-2)6-4-13)17(23)20-14-7-9-22(10-8-14)12-16(18)19/h3-6,14,16H,7-12H2,1-2H3,(H,20,23)
InChIKeyTXKUDGVJBPKQQI-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.57
Rot. Bonds6

About 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea

3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 49137205) has the molecular formula C17H25F2N3O2 and a molecular weight of 341.40 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID49137205
Molecular FormulaC17H25F2N3O2
Molecular Weight341.40 g/mol
Exact Mass341.19
IUPAC Name3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NC2CCN(CC(F)F)CC2)cc1
InChIInChI=1S/C17H25F2N3O2/c1-21(11-13-3-5-15(24-2)6-4-13)17(23)20-14-7-9-22(10-8-14)12-16(18)19/h3-6,14,16H,7-12H2,1-2H3,(H,20,23)
InChIKeyTXKUDGVJBPKQQI-UHFFFAOYSA-N
XLogP2.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-methoxyphenyl)methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 49134865
3-[3-(2,2-dimethylpropyl)cyclobutyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 164979958
3-cyclopropyl-1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 110307110
1-[(4-aminophenyl)methyl]-3-cyclopropyl-1-methylurea
CID 62699468
3-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-(2,2-difluoroethyl)-1-methylurea
CID 56825884
3-(1-benzylpiperidin-4-yl)-1-[[4-(dimethylamino)phenyl]methyl]-1-methylurea
CID 55457360
1-[(4-methoxyphenyl)methyl]-1,3-dimethylurea
CID 115575178
3-cyclohexyl-1-[2-(4-methoxyphenyl)ethyl]-1-methylurea
CID 110287969
N-(1-ethylpiperidin-4-yl)-3-(4-methoxyphenyl)propanamide
CID 17250230
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 49072892
N-cyclopentyl-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 46614381
3-cyclohexyl-1-ethyl-1-[(4-methoxyphenyl)methyl]urea
CID 87013249

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea (CID 49137205) is 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NC2CCN(CC(F)F)CC2)cc1.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is TXKUDGVJBPKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2/c1-21(11-13-3-5-15(24-2)6-4-13)17(23)20-14-7-9-22(10-8-14)12-16(18)19/h3-6,14,16H,7-12H2,1-2H3,(H,20,23).
What are the key properties of 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea?
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 341.40 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 49137205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).