N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide

C23H28N2O4 — CID 110306577

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NCC(c2ccc3c(c2)OCO3)N2CCCC2)cc1C
InChIInChI=1S/C23H28N2O4/c1-16-5-7-19(11-17(16)2)27-14-23(26)24-13-20(25-9-3-4-10-25)18-6-8-21-22(12-18)29-15-28-21/h5-8,11-12,20H,3-4,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyRLJYHGQJTTWKEL-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.36
Rot. Bonds7

About N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide

N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide (PubChem CID 110306577) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
PubChem CID110306577
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
SMILESCc1ccc(OCC(=O)NCC(c2ccc3c(c2)OCO3)N2CCCC2)cc1C
InChIInChI=1S/C23H28N2O4/c1-16-5-7-19(11-17(16)2)27-14-23(26)24-13-20(25-9-3-4-10-25)18-6-8-21-22(12-18)29-15-28-21/h5-8,11-12,20H,3-4,9-10,13-15H2,1-2H3,(H,24,26)
InChIKeyRLJYHGQJTTWKEL-UHFFFAOYSA-N
XLogP3.36
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 43843061
2-(3,4-dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014583
2-(3,4-dimethylphenoxy)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]acetamide;hydrochloride
CID 52984366
2-(3,4-dimethylphenoxy)-N-[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]acetamide
CID 35043731
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
2-(3,4-dimethylphenoxy)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]acetamide
CID 110304123
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-phenoxyacetamide
CID 27443368
2-(4-chloro-3-methylphenoxy)-N-[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 8799085
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 42457175
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
CID 110427617
N-[(2S)-2-(azepan-1-yl)-2-(4-methoxyphenyl)ethyl]-2-(4-chloro-3-methylphenoxy)acetamide
CID 34953202
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3,4-dimethoxybenzamide
CID 42457132

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide (CID 110306577) is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide is Cc1ccc(OCC(=O)NCC(c2ccc3c(c2)OCO3)N2CCCC2)cc1C.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide?
The InChIKey is RLJYHGQJTTWKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-5-7-19(11-17(16)2)27-14-23(26)24-13-20(25-9-3-4-10-25)18-6-8-21-22(12-18)29-15-28-21/h5-8,11-12,20H,3-4,9-10,13-15H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide?
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide is sourced from PubChem (CID 110306577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).