(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

C26H26N2O5 — CID 72714681

IUPAC(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCOc1ccc(CC(=O)N[C@H](Cc2ccc3c(c2)OCO3)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O5/c1-31-21-10-7-18(8-11-21)15-25(29)28-22(26(30)27-16-19-5-3-2-4-6-19)13-20-9-12-23-24(14-20)33-17-32-23/h2-12,14,22H,13,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKeyPUVICUVKVPQAKR-JOCHJYFZSA-N
MW446.50 g/mol
LogP3.01
Rot. Bonds9

About (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide

(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (PubChem CID 72714681) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
PubChem CID72714681
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
SMILESCOc1ccc(CC(=O)N[C@H](Cc2ccc3c(c2)OCO3)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C26H26N2O5/c1-31-21-10-7-18(8-11-21)15-25(29)28-22(26(30)27-16-19-5-3-2-4-6-19)13-20-9-12-23-24(14-20)33-17-32-23/h2-12,14,22H,13,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m1/s1
InChIKeyPUVICUVKVPQAKR-JOCHJYFZSA-N
XLogP3.01
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 123411994
(2S)-3-(1-benzofuran-2-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 147411654
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)sulfanylpropanamide
CID 4238545
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-2-phenylsulfanylacetamide
CID 46286318
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
9H-fluoren-9-ylmethyl N-[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2461108
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510465
N-(1,3-benzodioxol-5-ylmethyl)-N-[(4-methoxyphenyl)methyl]-2-phenylacetamide
CID 42724435
N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-methoxyphenyl)oxamide
CID 4037055
N-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-1-phenylethyl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 133238734

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The IUPAC name of (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide (CID 72714681) is (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The canonical SMILES for (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is COc1ccc(CC(=O)N[C@H](Cc2ccc3c(c2)OCO3)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
The InChIKey is PUVICUVKVPQAKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-31-21-10-7-18(8-11-21)15-25(29)28-22(26(30)27-16-19-5-3-2-4-6-19)13-20-9-12-23-24(14-20)33-17-32-23/h2-12,14,22H,13,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m1/s1.
What are the key properties of (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide?
(2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide has a molecular weight of 446.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1,3-benzodioxol-5-yl)-N-benzyl-2-[[2-(4-methoxyphenyl)acetyl]amino]propanamide is sourced from PubChem (CID 72714681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).