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

C19H29N3O4 — CID 97213115

IUPAC3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea
SMILESC[C@@H](O)CN1CCC(CN(C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H29N3O4/c1-14(23)11-22-7-5-15(6-8-22)12-21(2)19(24)20-10-16-3-4-17-18(9-16)26-13-25-17/h3-4,9,14-15,23H,5-8,10-13H2,1-2H3,(H,20,24)/t14-/m1/s1
InChIKeyIPKGAQIMPDJIRS-CQSZACIVSA-N
MW363.46 g/mol
LogP1.65
Rot. Bonds6

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

3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea (PubChem CID 97213115) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea
PubChem CID97213115
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea
SMILESC[C@@H](O)CN1CCC(CN(C)C(=O)NCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H29N3O4/c1-14(23)11-22-7-5-15(6-8-22)12-21(2)19(24)20-10-16-3-4-17-18(9-16)26-13-25-17/h3-4,9,14-15,23H,5-8,10-13H2,1-2H3,(H,20,24)/t14-/m1/s1
InChIKeyIPKGAQIMPDJIRS-CQSZACIVSA-N
XLogP1.65
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea with MolForge

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Related Compounds

1-[4-(1,3-benzodioxol-5-yl)piperidin-1-yl]propan-2-ol;hydrochloride
CID 162332016
N-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(2-hydroxypropyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051217
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanopiperidin-1-yl)acetamide
CID 171701277
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
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-1-[4-[(2,3-dihydro-1-benzofuran-5-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95274066
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
CID 49136959
N-(1,3-benzodioxol-5-ylmethyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 51083402
3-(1,3-benzodioxol-5-ylmethyl)-1-methoxy-1-methylurea
CID 75444524
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea (CID 97213115) is 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea is C[C@@H](O)CN1CCC(CN(C)C(=O)NCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea?
The InChIKey is IPKGAQIMPDJIRS-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-14(23)11-22-7-5-15(6-8-22)12-21(2)19(24)20-10-16-3-4-17-18(9-16)26-13-25-17/h3-4,9,14-15,23H,5-8,10-13H2,1-2H3,(H,20,24)/t14-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea?
3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea has a molecular weight of 363.46 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethyl)-1-[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl]-1-methylurea is sourced from PubChem (CID 97213115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).