1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea

C29H33N3O3 — CID 20908077

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H33N3O3/c1-21-7-6-10-26(22(21)2)30-29(33)32(19-24-11-12-27-28(17-24)35-20-34-27)25-13-15-31(16-14-25)18-23-8-4-3-5-9-23/h3-12,17,25H,13-16,18-20H2,1-2H3,(H,30,33)
InChIKeyQRXUPTBGYZXEJZ-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.73
Rot. Bonds6

About 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea (PubChem CID 20908077) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
PubChem CID20908077
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea
SMILESCc1cccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CCN(Cc3ccccc3)CC2)c1C
InChIInChI=1S/C29H33N3O3/c1-21-7-6-10-26(22(21)2)30-29(33)32(19-24-11-12-27-28(17-24)35-20-34-27)25-13-15-31(16-14-25)18-23-8-4-3-5-9-23/h3-12,17,25H,13-16,18-20H2,1-2H3,(H,30,33)
InChIKeyQRXUPTBGYZXEJZ-UHFFFAOYSA-N
XLogP5.73
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzylpiperidin-4-yl)-3-(2-methylphenyl)-1-[(3-phenoxyphenyl)methyl]urea
CID 42703394
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(furan-2-ylmethyl)urea
CID 20908096
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
3-(2,3-dimethylphenyl)-1-(1-ethylpiperidin-4-yl)-1-[(4-fluorophenyl)methyl]urea
CID 20908251
1-(1,3-benzodioxol-5-ylmethyl)-1-cyclopropyl-3-[2-(trifluoromethyl)phenyl]urea
CID 42723918
N-(1-benzylpiperidin-4-yl)-N-[(3-phenoxyphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 42703386
1-(1,3-benzodioxol-5-ylmethyl)-3-benzyl-1-cyclopropylurea
CID 42723915
1-(1-benzylpiperidin-4-yl)-3-(2-fluorophenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 20908160
N-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 30934258
1-(1-benzylpiperidin-4-yl)-3-(2,5-dichlorophenyl)-1-[(5-methylfuran-2-yl)methyl]urea
CID 20908150
N-(1-benzylpiperidin-4-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9114216

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea (CID 20908077) is 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea is Cc1cccc(NC(=O)N(Cc2ccc3c(c2)OCO3)C2CCN(Cc3ccccc3)CC2)c1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea?
The InChIKey is QRXUPTBGYZXEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-7-6-10-26(22(21)2)30-29(33)32(19-24-11-12-27-28(17-24)35-20-34-27)25-13-15-31(16-14-25)18-23-8-4-3-5-9-23/h3-12,17,25H,13-16,18-20H2,1-2H3,(H,30,33).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea has a molecular weight of 471.60 g/mol, XLogP of 5.73, 6 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)-1-(1-benzylpiperidin-4-yl)-3-(2,3-dimethylphenyl)urea is sourced from PubChem (CID 20908077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).