1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea

C17H23F2N3O3 — CID 49136959

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H23F2N3O3/c1-21(9-12-2-3-14-15(8-12)25-11-24-14)17(23)20-13-4-6-22(7-5-13)10-16(18)19/h2-3,8,13,16H,4-7,9-11H2,1H3,(H,20,23)
InChIKeyOSSKUMOZIPMRBZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.29
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea (PubChem CID 49136959) has the molecular formula C17H23F2N3O3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
PubChem CID49136959
Molecular FormulaC17H23F2N3O3
Molecular Weight355.39 g/mol
Exact Mass355.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(CC(F)F)CC1
InChIInChI=1S/C17H23F2N3O3/c1-21(9-12-2-3-14-15(8-12)25-11-24-14)17(23)20-13-4-6-22(7-5-13)10-16(18)19/h2-3,8,13,16H,4-7,9-11H2,1H3,(H,20,23)
InChIKeyOSSKUMOZIPMRBZ-UHFFFAOYSA-N
XLogP2.29
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]amino]piperidin-1-yl]acetamide
CID 51084112
3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 49137205
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 87000361
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
1-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methyl]-1-methylurea
CID 38162398
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-[(3R)-2-oxoazepan-3-yl]urea
CID 94030634
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]-1-methylurea
CID 97022247
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea
CID 97213115
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea (CID 49136959) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea is CN(Cc1ccc2c(c1)OCO2)C(=O)NC1CCN(CC(F)F)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea?
The InChIKey is OSSKUMOZIPMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O3/c1-21(9-12-2-3-14-15(8-12)25-11-24-14)17(23)20-13-4-6-22(7-5-13)10-16(18)19/h2-3,8,13,16H,4-7,9-11H2,1H3,(H,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea has a molecular weight of 355.39 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 49136959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).