2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

C22H25N3O4 — CID 113163325

IUPAC2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c1-16(26)25(13-17-4-9-20-21(12-17)29-15-28-20)14-22(27)23-18-5-7-19(8-6-18)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-15H2,1H3,(H,23,27)
InChIKeyCBQMUDZGNALPKE-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.00
Rot. Bonds6

About 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (PubChem CID 113163325) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
PubChem CID113163325
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
SMILESCC(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H25N3O4/c1-16(26)25(13-17-4-9-20-21(12-17)29-15-28-20)14-22(27)23-18-5-7-19(8-6-18)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-15H2,1H3,(H,23,27)
InChIKeyCBQMUDZGNALPKE-UHFFFAOYSA-N
XLogP3.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.00
H-Bond Donors ≤ 51
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

2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-tert-butylphenyl)acetamide
CID 113163288
2-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 113162820
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113163297
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
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,6-dimethylphenyl)acetamide
CID 113163276
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 113163284
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-pyrrolidin-1-ylphenyl)oxamide
CID 108985031
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 100502730
N-(1,3-benzodioxol-5-ylmethyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]acetamide
CID 113163244
3-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-methylphenyl)propanamide
CID 113120084
3-(1,3-benzodioxol-5-yl)-N-[4-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 17421203

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide (CID 113163325) is 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is CC(=O)N(CC(=O)Nc1ccc(N2CCCC2)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
The InChIKey is CBQMUDZGNALPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-16(26)25(13-17-4-9-20-21(12-17)29-15-28-20)14-22(27)23-18-5-7-19(8-6-18)24-10-2-3-11-24/h4-9,12H,2-3,10-11,13-15H2,1H3,(H,23,27).
What are the key properties of 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide?
2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(1,3-benzodioxol-5-ylmethyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide is sourced from PubChem (CID 113163325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).