2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide

C17H17ClN2O3 — CID 109003009

IUPAC2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)7-8-19-17(21)10-20-14-5-6-15-16(9-14)23-11-22-15/h1-6,9,20H,7-8,10-11H2,(H,19,21)
InChIKeyIGFOVTYAEHKJMC-UHFFFAOYSA-N
MW332.79 g/mol
LogP2.84
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide (PubChem CID 109003009) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
PubChem CID109003009
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide
SMILESO=C(CNc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)7-8-19-17(21)10-20-14-5-6-15-16(9-14)23-11-22-15/h1-6,9,20H,7-8,10-11H2,(H,19,21)
InChIKeyIGFOVTYAEHKJMC-UHFFFAOYSA-N
XLogP2.84
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-[2-(4-chlorophenyl)ethyl]-2-(3,4-dimethylanilino)acetamide
CID 109002945
1-N'-(1,3-benzodioxol-5-yl)-1-N-[2-(4-chlorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108978412
2-(1,3-benzodioxol-5-ylamino)-N-pentylacetamide
CID 109006084
N-(1,3-benzodioxol-5-yl)-4-[2-(4-chlorophenyl)ethylamino]pyridine-2-carboxamide
CID 109215494
2-(1,3-benzodioxol-5-ylamino)-N-(3-methoxypropyl)acetamide
CID 60646621
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
N-[2-(4-chlorophenyl)ethyl]-2-(4-propan-2-ylanilino)acetamide
CID 109002953
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]pyridine-4-carboxamide
CID 109173834
N-(1,3-benzodioxol-5-yl)-2-[2-(4-chlorophenyl)ethylamino]pyrimidine-5-carboxamide
CID 109261477
3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)propan-1-one
CID 4251208
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide (CID 109003009) is 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide is O=C(CNc1ccc2c(c1)OCO2)NCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide?
The InChIKey is IGFOVTYAEHKJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c18-13-3-1-12(2-4-13)7-8-19-17(21)10-20-14-5-6-15-16(9-14)23-11-22-15/h1-6,9,20H,7-8,10-11H2,(H,19,21).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide?
2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide has a molecular weight of 332.79 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-N-[2-(4-chlorophenyl)ethyl]acetamide is sourced from PubChem (CID 109003009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).