(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide

C26H34N2O5 — CID 150471869

IUPAC(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCCCCOCCN(C)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H34N2O5/c1-4-5-13-31-14-12-27(2)26(29)28-17-21(20-8-11-24-25(16-20)33-18-32-24)15-23(28)19-6-9-22(30-3)10-7-19/h6-11,16,21,23H,4-5,12-15,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyHRYRYPAIEMZEGK-JTHBVZDNSA-N
MW454.57 g/mol
LogP4.82
Rot. Bonds9

About (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide

(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide (PubChem CID 150471869) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
PubChem CID150471869
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
SMILESCCCCOCCN(C)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C26H34N2O5/c1-4-5-13-31-14-12-27(2)26(29)28-17-21(20-8-11-24-25(16-20)33-18-32-24)15-23(28)19-6-9-22(30-3)10-7-19/h6-11,16,21,23H,4-5,12-15,17-18H2,1-3H3/t21-,23+/m0/s1
InChIKeyHRYRYPAIEMZEGK-JTHBVZDNSA-N
XLogP4.82
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
CID 150904680
(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
CID 54265816
(2S,3S)-2-(1,3-benzodioxol-5-yl)-1-(2-butoxyethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70086189
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
CID 56996279
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[methyl(pentyl)amino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 10184472
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
1-[2-[3-aminopropyl(butyl)amino]-2-oxoethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11497154
3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-1-methylpiperidine-4-carboxylic acid;N-butyl-N-methylformamide
CID 87761854
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
ethyl 4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate;propane
CID 142120457
(4R,5S)-3-(1,3-benzodioxol-5-yl)-1-[2-(2-methoxyethoxy)ethyl]-5-(4-methoxyphenyl)piperidine-4-carboxylic acid
CID 67690603

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide?
The IUPAC name of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide (CID 150471869) is (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide is CCCCOCCN(C)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide?
The InChIKey is HRYRYPAIEMZEGK-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-4-5-13-31-14-12-27(2)26(29)28-17-21(20-8-11-24-25(16-20)33-18-32-24)15-23(28)19-6-9-22(30-3)10-7-19/h6-11,16,21,23H,4-5,12-15,17-18H2,1-3H3/t21-,23+/m0/s1.
What are the key properties of (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide?
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 150471869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).