1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea

C20H31N3O3 — CID 87000378

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H31N3O3/c1-16-7-12-23(13-8-16)11-3-2-9-21-20(24)22-10-6-17-4-5-18-19(14-17)26-15-25-18/h4-5,14,16H,2-3,6-13,15H2,1H3,(H2,21,22,24)
InChIKeyPGJPRSYGXXTNBA-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.77
Rot. Bonds8

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea (PubChem CID 87000378) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
PubChem CID87000378
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCN(CCCCNC(=O)NCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H31N3O3/c1-16-7-12-23(13-8-16)11-3-2-9-21-20(24)22-10-6-17-4-5-18-19(14-17)26-15-25-18/h4-5,14,16H,2-3,6-13,15H2,1H3,(H2,21,22,24)
InChIKeyPGJPRSYGXXTNBA-UHFFFAOYSA-N
XLogP2.77
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111274551
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(2-methylpropyl)piperidin-4-yl]urea
CID 87000361
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[3-(3-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111380544
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 113217434
1-(1,3-benzodioxol-5-yl)-N-[4-(4-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55814694
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)phenyl]urea
CID 113217521
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111844202
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014526
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidin-4-ol
CID 82480573
2-(1,3-benzodioxol-5-yl)-N-(3-piperazin-1-ylpropyl)acetamide
CID 119392274
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea (CID 87000378) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea is CC1CCN(CCCCNC(=O)NCCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
The InChIKey is PGJPRSYGXXTNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-16-7-12-23(13-8-16)11-3-2-9-21-20(24)22-10-6-17-4-5-18-19(14-17)26-15-25-18/h4-5,14,16H,2-3,6-13,15H2,1H3,(H2,21,22,24).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[4-(4-methylpiperidin-1-yl)butyl]urea has a molecular weight of 361.49 g/mol, XLogP of 2.77, 8 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-[4-(4-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 87000378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).