N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide

C22H26N2O3 — CID 42457175

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C22H26N2O3/c25-22(11-8-17-6-2-1-3-7-17)23-15-19(24-12-4-5-13-24)18-9-10-20-21(14-18)27-16-26-20/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,23,25)/t19-/m1/s1
InChIKeyJYSQIZHPCBVPAA-LJQANCHMSA-N
MW366.46 g/mol
LogP3.30
Rot. Bonds7

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide (PubChem CID 42457175) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
PubChem CID42457175
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
SMILESO=C(CCc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)N1CCCC1
InChIInChI=1S/C22H26N2O3/c25-22(11-8-17-6-2-1-3-7-17)23-15-19(24-12-4-5-13-24)18-9-10-20-21(14-18)27-16-26-20/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,23,25)/t19-/m1/s1
InChIKeyJYSQIZHPCBVPAA-LJQANCHMSA-N
XLogP3.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
CID 110427617
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]pentanamide
CID 110287494
N-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506817
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 112506628
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 52985969
3-(1,3-benzodioxol-5-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 110621655
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-(3-phenylpropyl)oxamide
CID 27558089
(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
CID 110306584
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)propanamide
CID 124846032
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 7780304
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 110306577

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide (CID 42457175) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NC[C@H](c1ccc2c(c1)OCO2)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide?
The InChIKey is JYSQIZHPCBVPAA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-22(11-8-17-6-2-1-3-7-17)23-15-19(24-12-4-5-13-24)18-9-10-20-21(14-18)27-16-26-20/h1-3,6-7,9-10,14,19H,4-5,8,11-13,15-16H2,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide has a molecular weight of 366.46 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide is sourced from PubChem (CID 42457175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).