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

C23H28N2O3 — CID 110427617

IUPACN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,24,26)
InChIKeyNWVJNXICKJAFRW-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.86
Rot. Bonds7

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

N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide (PubChem CID 110427617) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
PubChem CID110427617
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide
SMILESCC(CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1
InChIInChI=1S/C23H28N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,24,26)
InChIKeyNWVJNXICKJAFRW-UHFFFAOYSA-N
XLogP3.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]pentanamide
CID 110287494
1-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-benzylurea
CID 110354126
(E)-N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbut-2-enamide
CID 110306584
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(4-fluorophenyl)acetamide;hydrochloride
CID 52985969
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dimethylphenoxy)acetamide
CID 110306577
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-3,3-dimethylbutanamide
CID 7285774
N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-3-phenylbutanamide
CID 110420650
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]pentanamide
CID 110287527
phenyl N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]carbamate
CID 18574642
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-2-methylbenzenesulfonamide
CID 110287526
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]-3-phenylbutanamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide (CID 110427617) is N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide is CC(CC(=O)NCC(c1ccc2c(c1)OCO2)N1CCCC1)c1ccccc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide?
The InChIKey is NWVJNXICKJAFRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17(18-7-3-2-4-8-18)13-23(26)24-15-20(25-11-5-6-12-25)19-9-10-21-22(14-19)28-16-27-21/h2-4,7-10,14,17,20H,5-6,11-13,15-16H2,1H3,(H,24,26).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide?
N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide has a molecular weight of 380.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylethyl]-3-phenylbutanamide is sourced from PubChem (CID 110427617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).