N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide

C21H25N3O3 — CID 108998857

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
SMILESO=C(CNc1ccc(N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O3/c25-21(23-13-16-4-9-19-20(12-16)27-15-26-19)14-22-17-5-7-18(8-6-17)24-10-2-1-3-11-24/h4-9,12,22H,1-3,10-11,13-15H2,(H,23,25)
InChIKeyXFGXDCWDUWUHPY-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.13
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide (PubChem CID 108998857) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
PubChem CID108998857
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide
SMILESO=C(CNc1ccc(N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H25N3O3/c25-21(23-13-16-4-9-19-20(12-16)27-15-26-19)14-22-17-5-7-18(8-6-17)24-10-2-1-3-11-24/h4-9,12,22H,1-3,10-11,13-15H2,(H,23,25)
InChIKeyXFGXDCWDUWUHPY-UHFFFAOYSA-N
XLogP3.13
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108947251
N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-tert-butylanilino)acetamide
CID 108998839
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 39447919
N-(1,3-benzodioxol-5-ylmethyl)-4-morpholin-4-ylaniline
CID 755929
N-(1,3-benzodioxol-5-ylmethyl)-N'-[4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 108508570
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]cyclohexanecarboxamide
CID 27658957
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284
N-[2-(dimethylamino)ethyl]-2-(4-piperidin-1-ylanilino)acetamide
CID 108994702

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide (CID 108998857) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide is O=C(CNc1ccc(N2CCCCC2)cc1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide?
The InChIKey is XFGXDCWDUWUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-21(23-13-16-4-9-19-20(12-16)27-15-26-19)14-22-17-5-7-18(8-6-17)24-10-2-1-3-11-24/h4-9,12,22H,1-3,10-11,13-15H2,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide has a molecular weight of 367.45 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-piperidin-1-ylanilino)acetamide is sourced from PubChem (CID 108998857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).