(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide

C20H21ClN2O3 — CID 24504338

IUPAC(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCN(C)CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-23(2)12-17(15-6-4-3-5-7-15)22-19(24)9-8-14-10-16(21)20-18(11-14)25-13-26-20/h3-11,17H,12-13H2,1-2H3,(H,22,24)/b9-8+
InChIKeyKDDMDUVKHVLYKR-CMDGGOBGSA-N
MW372.85 g/mol
LogP3.50
Rot. Bonds6

About (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide

(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide (PubChem CID 24504338) has the molecular formula C20H21ClN2O3 and a molecular weight of 372.85 g/mol. Its IUPAC name is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
PubChem CID24504338
Molecular FormulaC20H21ClN2O3
Molecular Weight372.85 g/mol
Exact Mass372.12
IUPAC Name(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
SMILESCN(C)CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C20H21ClN2O3/c1-23(2)12-17(15-6-4-3-5-7-15)22-19(24)9-8-14-10-16(21)20-18(11-14)25-13-26-20/h3-11,17H,12-13H2,1-2H3,(H,22,24)/b9-8+
InChIKeyKDDMDUVKHVLYKR-CMDGGOBGSA-N
XLogP3.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.85
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1R)-2-morpholin-4-ium-4-yl-1-phenylethyl]prop-2-enamide
CID 9149941
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[3-(1-phenylethoxy)propyl]prop-2-enamide
CID 24678064
(E)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8674007
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-prop-2-ynylprop-2-enamide
CID 47110854
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247951
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The IUPAC name of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide (CID 24504338) is (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide is CN(C)CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccccc1.
What is the InChIKey of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
The InChIKey is KDDMDUVKHVLYKR-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H21ClN2O3/c1-23(2)12-17(15-6-4-3-5-7-15)22-19(24)9-8-14-10-16(21)20-18(11-14)25-13-26-20/h3-11,17H,12-13H2,1-2H3,(H,22,24)/b9-8+.
What are the key properties of (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide?
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide has a molecular weight of 372.85 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide is sourced from PubChem (CID 24504338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).