4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide

C21H22ClN3O4 — CID 649589

IUPAC4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O4/c22-16-2-4-17(5-3-16)24-21(27)25-9-7-15(8-10-25)20(26)23-12-14-1-6-18-19(11-14)29-13-28-18/h1-6,11,15H,7-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyLJBBTKPDISFQQL-UHFFFAOYSA-N
MW415.88 g/mol
LogP3.63
Rot. Bonds4

About 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide

4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide (PubChem CID 649589) has the molecular formula C21H22ClN3O4 and a molecular weight of 415.88 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide
PubChem CID649589
Molecular FormulaC21H22ClN3O4
Molecular Weight415.88 g/mol
Exact Mass415.13
IUPAC Name4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H22ClN3O4/c22-16-2-4-17(5-3-16)24-21(27)25-9-7-15(8-10-25)20(26)23-12-14-1-6-18-19(11-14)29-13-28-18/h1-6,11,15H,7-10,12-13H2,(H,23,26)(H,24,27)
InChIKeyLJBBTKPDISFQQL-UHFFFAOYSA-N
XLogP3.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-1-benzyl-6-chloroquinolin-2(1H)-one
CID 22348140
1-(4-Chlorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 727786
2-[8-(6-Chloro-benzo[1,3]dioxol-5-ylmethyl)-4-oxo-1-phenyl-1,3,8-triaza-spiro[4.5]dec-3-yl]-N-methyl-acetamide
CID 10004950
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
N-[1-(1,3-Benzodioxol-5-YL)ethyl]-N'-(4-chlorophenyl)urea
CID 24819764
3-(3-Chlorophenyl)-1-(3,4-dimethoxybenzyl)-1-[3-(morpholin-4-yl)propyl]urea
CID 664234
3-[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 2840641
4-(1,3-benzodioxol-5-ylmethyl)-N-phenylpiperazine-1-carboxamide
CID 675027
3-[(2H-1,3-Benzodioxol-5-YL)methyl]-3-(1-benzylpiperidin-4-YL)-1-(3-chloro-4-fluorophenyl)urea
CID 16020894
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloroquinolin-2(1H)-one
CID 20817761
4-(1-(Benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile
CID 20817762
4-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-6-chloro-1-methyl-3-(pyrrolidine-1-carbonyl)quinolin-2(1H)-one
CID 20817763

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide?
The IUPAC name of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide (CID 649589) is 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide?
The InChIKey is LJBBTKPDISFQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O4/c22-16-2-4-17(5-3-16)24-21(27)25-9-7-15(8-10-25)20(26)23-12-14-1-6-18-19(11-14)29-13-28-18/h1-6,11,15H,7-10,12-13H2,(H,23,26)(H,24,27).
What are the key properties of 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide?
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide has a molecular weight of 415.88 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-(4-chlorophenyl)piperidine-1,4-dicarboxamide is sourced from PubChem (CID 649589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).