N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide

C27H36N2O4 — CID 150904680

IUPACN-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H36N2O4/c1-4-6-27(30)28(13-5-2)14-15-29-18-22(21-9-12-25-26(17-21)33-19-32-25)16-24(29)20-7-10-23(31-3)11-8-20/h7-12,17,22,24H,4-6,13-16,18-19H2,1-3H3/t22-,24+/m0/s1
InChIKeyLASLGZBPESZLKQ-LADGPHEKSA-N
MW452.60 g/mol
LogP4.99
Rot. Bonds10

About N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide

N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide (PubChem CID 150904680) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide.

Molecular Properties

Compound NameN-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
PubChem CID150904680
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC NameN-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide
SMILESCCCC(=O)N(CCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C27H36N2O4/c1-4-6-27(30)28(13-5-2)14-15-29-18-22(21-9-12-25-26(17-21)33-19-32-25)16-24(29)20-7-10-23(31-3)11-8-20/h7-12,17,22,24H,4-6,13-16,18-19H2,1-3H3/t22-,24+/m0/s1
InChIKeyLASLGZBPESZLKQ-LADGPHEKSA-N
XLogP4.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methoxyphenyl)methyl N-[2-[(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylcarbamate
CID 54265816
2-[4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-N,N-dibutylacetamide
CID 57304896
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-(2-phenoxyethyl)pyrrolidine
CID 56996279
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[3-(dipropylamino)-3-oxopropyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 11799440
4-(1,3-benzodioxol-5-yl)-1-[2-(dipropylamino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22322792
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(2-butoxyethyl)-2-(4-methoxyphenyl)-N-methylpyrrolidine-1-carboxamide
CID 150471869
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethoxycarbonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54495129
2-[4-(1,3-benzodioxol-5-yl)-2-methylpyrrolidin-1-yl]-N,N-dibutylacetamide
CID 142120366
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethyl(propyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 22872145
(2R,3R,4S)-2-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 54060784
(2S,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-1-[2-[phenylmethoxycarbonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 54366666
(2S,3S)-4-(1,3-benzodioxol-5-yl)-1-[2-[bis(2-methoxyethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70114309

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide?
The IUPAC name of N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide (CID 150904680) is N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide.
What is the SMILES notation for N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide?
The canonical SMILES for N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide is CCCC(=O)N(CCC)CCN1C[C@@H](c2ccc3c(c2)OCO3)C[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide?
The InChIKey is LASLGZBPESZLKQ-LADGPHEKSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-4-6-27(30)28(13-5-2)14-15-29-18-22(21-9-12-25-26(17-21)33-19-32-25)16-24(29)20-7-10-23(31-3)11-8-20/h7-12,17,22,24H,4-6,13-16,18-19H2,1-3H3/t22-,24+/m0/s1.
What are the key properties of N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide?
N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide has a molecular weight of 452.60 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-N-propylbutanamide is sourced from PubChem (CID 150904680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).