(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

C20H21NO3 — CID 2169632

IUPAC(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO3/c1-13(2)16-6-4-5-14(3)20(16)21-19(22)10-8-15-7-9-17-18(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3,(H,21,22)/b10-8-
InChIKeyVLPXSTAONULBRJ-NTMALXAHSA-N
MW323.39 g/mol
LogP4.50
Rot. Bonds4

About (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide

(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (PubChem CID 2169632) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
PubChem CID2169632
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
SMILESCc1cccc(C(C)C)c1NC(=O)/C=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C20H21NO3/c1-13(2)16-6-4-5-14(3)20(16)21-19(22)10-8-15-7-9-17-18(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3,(H,21,22)/b10-8-
InChIKeyVLPXSTAONULBRJ-NTMALXAHSA-N
XLogP4.50
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,6-dimethylphenyl)prop-2-enamide
CID 51145488
(E)-N-(2-methyl-6-propan-2-ylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 1352164
(E)-3-(3-chlorophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 897743
3-(4-bromophenyl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide
CID 1001648
(E)-3-(1,3-benzodioxol-5-yl)-N-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2268652
(E)-3-(1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]prop-2-enamide
CID 122356239
1-N-(1,3-benzodioxol-5-yl)-1-N'-(2-methyl-6-propan-2-ylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982189
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108947213
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 113217395
4-(2-methyl-6-propan-2-ylanilino)-4-oxobut-2-enoic acid
CID 1415900

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide (CID 2169632) is (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is Cc1cccc(C(C)C)c1NC(=O)/C=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is VLPXSTAONULBRJ-NTMALXAHSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13(2)16-6-4-5-14(3)20(16)21-19(22)10-8-15-7-9-17-18(11-15)24-12-23-17/h4-11,13H,12H2,1-3H3,(H,21,22)/b10-8-.
What are the key properties of (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide?
(Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 323.39 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1,3-benzodioxol-5-yl)-N-(2-methyl-6-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 2169632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).