(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide

C19H18ClNO3 — CID 43020568

IUPAC(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO3/c1-2-21(12-14-6-4-3-5-7-14)18(22)9-8-15-10-16(20)19-17(11-15)23-13-24-19/h3-11H,2,12-13H2,1H3/b9-8+
InChIKeyZLMNSBXHOUTBAI-CMDGGOBGSA-N
MW343.81 g/mol
LogP4.13
Rot. Bonds5

About (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide

(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide (PubChem CID 43020568) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
PubChem CID43020568
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
SMILESCCN(Cc1ccccc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H18ClNO3/c1-2-21(12-14-6-4-3-5-7-14)18(22)9-8-15-10-16(20)19-17(11-15)23-13-24-19/h3-11H,2,12-13H2,1H3/b9-8+
InChIKeyZLMNSBXHOUTBAI-CMDGGOBGSA-N
XLogP4.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 126778617
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8661162
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-phenylmethoxyprop-2-enamide
CID 9227583
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 134047226
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
CID 27333310
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
phenacyl (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8660952
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]-N-methylprop-2-enamide
CID 75405145
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-1-(2,6-difluorophenyl)prop-2-en-1-one
CID 9185025
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-fluorophenyl)methyl]prop-2-enamide
CID 46590124

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide (CID 43020568) is (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide is CCN(Cc1ccccc1)C(=O)/C=C/c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The InChIKey is ZLMNSBXHOUTBAI-CMDGGOBGSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-2-21(12-14-6-4-3-5-7-14)18(22)9-8-15-10-16(20)19-17(11-15)23-13-24-19/h3-11H,2,12-13H2,1H3/b9-8+.
What are the key properties of (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide has a molecular weight of 343.81 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 43020568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).