(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

C23H20N2O3 — CID 155819078

IUPAC(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESNc1ccc(CN/C(=C\C(=O)c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N2O3/c24-19-9-6-16(7-10-19)14-25-20(13-21(26)17-4-2-1-3-5-17)18-8-11-22-23(12-18)28-15-27-22/h1-13,25H,14-15,24H2/b20-13-
InChIKeyAOVKXAKQROFJDR-MOSHPQCFSA-N
MW372.42 g/mol
LogP4.01
Rot. Bonds6

About (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one

(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (PubChem CID 155819078) has the molecular formula C23H20N2O3 and a molecular weight of 372.42 g/mol. Its IUPAC name is (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
PubChem CID155819078
Molecular FormulaC23H20N2O3
Molecular Weight372.42 g/mol
Exact Mass372.15
IUPAC Name(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
SMILESNc1ccc(CN/C(=C\C(=O)c2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C23H20N2O3/c24-19-9-6-16(7-10-19)14-25-20(13-21(26)17-4-2-1-3-5-17)18-8-11-22-23(12-18)28-15-27-22/h1-13,25H,14-15,24H2/b20-13-
InChIKeyAOVKXAKQROFJDR-MOSHPQCFSA-N
XLogP4.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 60918410
(E)-3-(1,3-benzodioxol-5-ylmethylamino)-1-phenylprop-2-en-1-one
CID 6111236
N-[[4-(hydroxymethyl)phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 107231683
N-(4-aminophenyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 28894383
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] benzoate
CID 5115531
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-1-phenylprop-2-en-1-one
CID 6947542
2-(4-aminophenyl)sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylacetamide
CID 19630315
[(2S)-1-(benzylamino)-1-oxobutan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 41477330
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one (CID 155819078) is (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is Nc1ccc(CN/C(=C\C(=O)c2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
The InChIKey is AOVKXAKQROFJDR-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20N2O3/c24-19-9-6-16(7-10-19)14-25-20(13-21(26)17-4-2-1-3-5-17)18-8-11-22-23(12-18)28-15-27-22/h1-13,25H,14-15,24H2/b20-13-.
What are the key properties of (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one?
(Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one has a molecular weight of 372.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-aminophenyl)methylamino]-3-(1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one is sourced from PubChem (CID 155819078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).