1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea

C28H28N4O3 — CID 9982077

IUPAC1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea
SMILESC1CN(CCC1CC2=CC=CC=C2)CC3=CC4=C(C=C3NC(=O)NC5=CC=CC(=C5)C#N)OCO4
InChIInChI=1S/C28H28N4O3/c29-17-22-7-4-8-24(14-22)30-28(33)31-25-16-27-26(34-19-35-27)15-23(25)18-32-11-9-21(10-12-32)13-20-5-2-1-3-6-20/h1-8,14-16,21H,9-13,18-19H2,(H2,30,31,33)
InChIKeySUPPNJZTOAKITB-UHFFFAOYSA-N
MW468.50 g/mol
LogP4.60
Rot. Bonds6

About 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea

1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea (PubChem CID 9982077) has the molecular formula C28H28N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea
PubChem CID9982077
Molecular FormulaC28H28N4O3
Molecular Weight468.50 g/mol
Exact Mass468.22
IUPAC Name1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea
SMILESC1CN(CCC1CC2=CC=CC=C2)CC3=CC4=C(C=C3NC(=O)NC5=CC=CC(=C5)C#N)OCO4
InChIInChI=1S/C28H28N4O3/c29-17-22-7-4-8-24(14-22)30-28(33)31-25-16-27-26(34-19-35-27)15-23(25)18-32-11-9-21(10-12-32)13-20-5-2-1-3-6-20/h1-8,14-16,21H,9-13,18-19H2,(H2,30,31,33)
InChIKeySUPPNJZTOAKITB-UHFFFAOYSA-N
XLogP4.60
TPSA86.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity740

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea with MolForge

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Related Compounds

N-[(2H-1,3-benzodioxol-5-yl)methyl]-N-(1-propylpiperidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 126696344
1-(3-Acetylphenyl)-3-[6-[[4-[(4-fluorophenyl)methyl]-1-methylpiperidin-1-ium-1-yl]methyl]-1,3-benzodioxol-5-yl]urea iodide
CID 11966687
4-(1,3-benzodioxol-5-ylmethyl)-N-1-naphthyl-1-piperazinecarboxamide
CID 1028504
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
1-(1,3-Benzodioxol-5-yl)-3-(1-benzylpiperidin-4-yl)urea
CID 2211100
1-[6-[(4-Benzyl-1-methylpiperidin-1-ium-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea iodide
CID 11006581
1-(1,3-Benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14883413
1-[1-(1,3-Benzodioxol-5-ylmethyl)piperidin-4-yl]-1-benzyl-3-[3-(trifluoromethyl)phenyl]urea
CID 126711207
3-(1,3-Benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711366
1-(1,3-Benzodioxol-5-ylmethyl)-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126711555
8-methylene-7-(phenylmethyl)-5H-[1,3]dioxolo[4,5-g]quinazoline-6-thione
CID 3577201
3-Cyclohexyl-1-(4-methoxy-benzyl)-1-(6-oxo-5,6-dihydro-[1,3]dioxolo[4,5-g]quinolin-7-ylmethyl)-urea
CID 654836

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea?
The IUPAC name of 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea (CID 9982077) is 1-[6-[(4-benzylpiperidin-1-yl)methyl]-1,3-benzodioxol-5-yl]-3-(3-cyanophenyl)urea.
What is the SMILES notation for 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea?
The canonical SMILES for 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea is C1CN(CCC1CC2=CC=CC=C2)CC3=CC4=C(C=C3NC(=O)NC5=CC=CC(=C5)C#N)OCO4.
What is the InChIKey of 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea?
The InChIKey is SUPPNJZTOAKITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c29-17-22-7-4-8-24(14-22)30-28(33)31-25-16-27-26(34-19-35-27)15-23(25)18-32-11-9-21(10-12-32)13-20-5-2-1-3-6-20/h1-8,14-16,21H,9-13,18-19H2,(H2,30,31,33).
What are the key properties of 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea?
1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea has a molecular weight of 468.50 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-Benzyl-piperidin-1-ylmethyl)-benzo[1,3]dioxol-5-yl]-3-(3-cyano-phenyl)-urea is sourced from PubChem (CID 9982077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).