(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C19H19ClN2O4 — CID 87978849

IUPAC(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C(/Cl)C(=O)c1ccc(N)c(N(C)C)c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-22(2)15-7-11(4-5-14(15)21)19(23)13(20)6-12-8-17-18(26-10-25-17)9-16(12)24-3/h4-9H,10,21H2,1-3H3/b13-6+
InChIKeyNODVAXYSWOBEQV-AWNIVKPZSA-N
MW374.82 g/mol
LogP3.53
Rot. Bonds5

About (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 87978849) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID87978849
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc2c(cc1/C=C(/Cl)C(=O)c1ccc(N)c(N(C)C)c1)OCO2
InChIInChI=1S/C19H19ClN2O4/c1-22(2)15-7-11(4-5-14(15)21)19(23)13(20)6-12-8-17-18(26-10-25-17)9-16(12)24-3/h4-9H,10,21H2,1-3H3/b13-6+
InChIKeyNODVAXYSWOBEQV-AWNIVKPZSA-N
XLogP3.53
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
1-(4-amino-3-methoxyphenyl)-2-bromo-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91462857
(E)-1-[3-amino-4-(dimethylamino)phenyl]-2-chloro-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87979705
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(4-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 91314321
1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 91497538
1-[4-amino-3-(dimethylamino)phenyl]-3-methyl-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]butan-1-one
CID 91124138
(E)-1-(4-amino-3-methoxyphenyl)-2-chloro-3-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 87980124
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-bromo-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-one
CID 87980417
1-[4-amino-3-(dimethylamino)phenyl]-2-[(2,3,4,5-tetramethoxyphenyl)methylidene]pentan-1-one
CID 90711635
3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
(E)-2-bromo-1-[3-(dimethylamino)-4-methoxyphenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 87978749
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 87978849) is (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc2c(cc1/C=C(/Cl)C(=O)c1ccc(N)c(N(C)C)c1)OCO2.
What is the InChIKey of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is NODVAXYSWOBEQV-AWNIVKPZSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-22(2)15-7-11(4-5-14(15)21)19(23)13(20)6-12-8-17-18(26-10-25-17)9-16(12)24-3/h4-9H,10,21H2,1-3H3/b13-6+.
What are the key properties of (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 374.82 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 87978849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).