2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide

C19H18ClN3O3 — CID 16609168

IUPAC2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClN3O3/c1-2-23(10-13-3-6-17-18(7-13)26-12-25-17)11-19(24)22-15-5-4-14(9-21)16(20)8-15/h3-8H,2,10-12H2,1H3,(H,22,24)
InChIKeyHFMXOTCJIQGDHF-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.40
Rot. Bonds6

About 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide

2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide (PubChem CID 16609168) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
PubChem CID16609168
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H18ClN3O3/c1-2-23(10-13-3-6-17-18(7-13)26-12-25-17)11-19(24)22-15-5-4-14(9-21)16(20)8-15/h3-8H,2,10-12H2,1H3,(H,22,24)
InChIKeyHFMXOTCJIQGDHF-UHFFFAOYSA-N
XLogP3.40
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-cyanophenyl)-2-[ethyl-[(3-fluorophenyl)methyl]amino]acetamide
CID 18196458
N-(3-chloro-4-cyanophenyl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 9349330
3-[[2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]acetyl]amino]-N,N-diethylbenzamide
CID 46458841
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46508552
2-[benzyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 110881066
2-[[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 4855852
N-(1,3-benzodioxol-5-yl)-2-[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]acetamide
CID 16620402
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
N-(1,3-benzodioxol-5-yl)-2-(dipropylamino)acetamide
CID 34599368
2-[butyl(2-hydroxyethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide
CID 60689275
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(3-cyanophenyl)acetamide
CID 8745698
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 18144838

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide?
The IUPAC name of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide (CID 16609168) is 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide.
What is the SMILES notation for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide?
The canonical SMILES for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide is CCN(CC(=O)Nc1ccc(C#N)c(Cl)c1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide?
The InChIKey is HFMXOTCJIQGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-2-23(10-13-3-6-17-18(7-13)26-12-25-17)11-19(24)22-15-5-4-14(9-21)16(20)8-15/h3-8H,2,10-12H2,1H3,(H,22,24).
What are the key properties of 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide?
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide has a molecular weight of 371.82 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(3-chloro-4-cyanophenyl)acetamide is sourced from PubChem (CID 16609168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).