N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide

C20H23NO3 — CID 18133869

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
SMILESCCCC(C(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-7-17(15-8-5-4-6-9-15)20(22)21-14(2)16-10-11-18-19(12-16)24-13-23-18/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,21,22)
InChIKeyUAGBUUOIZJHPBZ-UHFFFAOYSA-N
MW325.41 g/mol
LogP4.18
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide (PubChem CID 18133869) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
PubChem CID18133869
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
SMILESCCCC(C(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H23NO3/c1-3-7-17(15-8-5-4-6-9-15)20(22)21-14(2)16-10-11-18-19(12-16)24-13-23-18/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,21,22)
InChIKeyUAGBUUOIZJHPBZ-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pentanamide
CID 43708555
(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenylpentanamide
CID 51866041
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-butylurea
CID 27459871
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide (CID 18133869) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide is CCCC(C(=O)NC(C)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide?
The InChIKey is UAGBUUOIZJHPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-3-7-17(15-8-5-4-6-9-15)20(22)21-14(2)16-10-11-18-19(12-16)24-13-23-18/h4-6,8-12,14,17H,3,7,13H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide has a molecular weight of 325.41 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide is sourced from PubChem (CID 18133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).