(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one

C17H15NO3 — CID 139527893

IUPAC(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one
SMILESCC1Oc2ccc(N/C=C\C(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H15NO3/c1-12-20-16-8-7-14(11-17(16)21-12)18-10-9-15(19)13-5-3-2-4-6-13/h2-12,18H,1H3/b10-9-
InChIKeyWKJWEGXSKCOTJS-KTKRTIGZSA-N
MW281.31 g/mol
LogP3.61
Rot. Bonds4

About (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one

(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one (PubChem CID 139527893) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one
PubChem CID139527893
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one
SMILESCC1Oc2ccc(N/C=C\C(=O)c3ccccc3)cc2O1
InChIInChI=1S/C17H15NO3/c1-12-20-16-8-7-14(11-17(16)21-12)18-10-9-15(19)13-5-3-2-4-6-13/h2-12,18H,1H3/b10-9-
InChIKeyWKJWEGXSKCOTJS-KTKRTIGZSA-N
XLogP3.61
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.61
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

ethane;(Z)-3-(3-hydroxyanilino)-1-phenylprop-2-en-1-one
CID 145409740
(E)-3-(4-anilinoanilino)-1-phenylprop-2-en-1-one
CID 126187883
(E)-1-phenyl-3-(4-phenyldiazenylanilino)prop-2-en-1-one
CID 39346357
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
methyl 4-[(3-oxo-3-phenylprop-1-enyl)amino]benzoate
CID 870651
3-[4-chloro-3-(trifluoromethyl)anilino]-1-phenylprop-2-en-1-one
CID 886075
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
(Z)-3-[4-(benzenesulfonyl)anilino]-1-phenylprop-2-en-1-one
CID 26457725
3-(4-methylanilino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 2917270
3-(4-chloro-3-nitroanilino)-1-phenylprop-2-en-1-one
CID 879389
(E)-3-anilino-1-(4-phenylphenyl)prop-2-en-1-one
CID 39346527
(E)-3-anilino-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 139030211

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one (CID 139527893) is (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one is CC1Oc2ccc(N/C=C\C(=O)c3ccccc3)cc2O1.
What is the InChIKey of (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one?
The InChIKey is WKJWEGXSKCOTJS-KTKRTIGZSA-N. The full InChI is InChI=1S/C17H15NO3/c1-12-20-16-8-7-14(11-17(16)21-12)18-10-9-15(19)13-5-3-2-4-6-13/h2-12,18H,1H3/b10-9-.
What are the key properties of (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one?
(Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one has a molecular weight of 281.31 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(2-methyl-1,3-benzodioxol-5-yl)amino]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 139527893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).