propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate

C20H26N2O6 — CID 146379907

IUPACpropyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCCC(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)C1
InChIInChI=1S/C20H26N2O6/c1-3-7-26-20(25)22-6-4-5-14(11-22)8-19(24)21-16-10-18-17(27-12-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24)
InChIKeyNBLDIDVJYAXJRG-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.21
Rot. Bonds6

About propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate

propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate (PubChem CID 146379907) has the molecular formula C20H26N2O6 and a molecular weight of 390.44 g/mol. Its IUPAC name is propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
PubChem CID146379907
Molecular FormulaC20H26N2O6
Molecular Weight390.44 g/mol
Exact Mass390.18
IUPAC Namepropyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCCC(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)C1
InChIInChI=1S/C20H26N2O6/c1-3-7-26-20(25)22-6-4-5-14(11-22)8-19(24)21-16-10-18-17(27-12-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24)
InChIKeyNBLDIDVJYAXJRG-UHFFFAOYSA-N
XLogP3.21
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propyl 4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate
CID 146379967
3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylic acid
CID 174163696
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(1-acetylpyrrolidin-3-yl)acetamide
CID 146379924
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxolane-3-carbonyl)piperidin-3-yl]acetamide
CID 146379820
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(pyridine-2-carbonyl)piperidin-3-yl]acetamide
CID 146379985
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(3,3-dimethylbutanoyl)pyrrolidin-3-yl]acetamide
CID 146379821
methyl 6-[[2-[1-(oxolane-2-carbonyl)piperidin-3-yl]acetyl]amino]-1,3-benzodioxole-5-carboxylate
CID 146379943
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-methylpropanoyl)piperidin-4-yl]acetamide
CID 146379928
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxane-2-carbonyl)piperidin-4-yl]acetamide
CID 146379932
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]acetamide
CID 166005040
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-[2-(2-hydroxyphenyl)acetyl]piperidin-4-yl]acetamide
CID 166005021
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(thiophene-2-carbonyl)piperidin-4-yl]acetamide
CID 146349789

Frequently Asked Questions

What is the IUPAC name of propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The IUPAC name of propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate (CID 146379907) is propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate.
What is the SMILES notation for propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The canonical SMILES for propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate is CCCOC(=O)N1CCCC(CC(=O)Nc2cc3c(cc2C(C)=O)OCO3)C1.
What is the InChIKey of propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
The InChIKey is NBLDIDVJYAXJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O6/c1-3-7-26-20(25)22-6-4-5-14(11-22)8-19(24)21-16-10-18-17(27-12-28-18)9-15(16)13(2)23/h9-10,14H,3-8,11-12H2,1-2H3,(H,21,24).
What are the key properties of propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate?
propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidine-1-carboxylate is sourced from PubChem (CID 146379907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).