1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

C19H29N3O3 — CID 87000361

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H29N3O3/c1-14(2)12-22-9-6-16(7-10-22)21-19(23)20-8-5-15-3-4-17-18(11-15)25-13-24-17/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyGEDPICZBHMEZSS-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (PubChem CID 87000361) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
PubChem CID87000361
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
SMILESCC(C)CN1CCC(NC(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H29N3O3/c1-14(2)12-22-9-6-16(7-10-22)21-19(23)20-8-5-15-3-4-17-18(11-15)25-13-24-17/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,20,21,23)
InChIKeyGEDPICZBHMEZSS-UHFFFAOYSA-N
XLogP2.38
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
CID 87000378
1-cyclohexyl-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]urea
CID 110775706
1-(2-hydroxyethyl)-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 110894137
2-(1,3-benzodioxol-5-yl)-N-(1-propylpiperidin-4-yl)acetamide
CID 86822757
1-(1,3-benzodioxol-5-ylmethyl)-3-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-methylurea
CID 49136959
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
1-butan-2-yl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 47216305
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-2-methylguanidine;hydroiodide
CID 110933628
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methylbutylsulfanyl)acetamide
CID 86836449

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea (CID 87000361) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is CC(C)CN1CCC(NC(=O)NCCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
The InChIKey is GEDPICZBHMEZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)12-22-9-6-16(7-10-22)21-19(23)20-8-5-15-3-4-17-18(11-15)25-13-24-17/h3-4,11,14,16H,5-10,12-13H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea has a molecular weight of 347.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea is sourced from PubChem (CID 87000361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).