(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide

C21H24N2O3 — CID 7551622

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
SMILESCCN(c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1)C(C)C
InChIInChI=1S/C21H24N2O3/c1-4-23(15(2)3)18-9-7-17(8-10-18)22-21(24)12-6-16-5-11-19-20(13-16)26-14-25-19/h5-13,15H,4,14H2,1-3H3,(H,22,24)/b12-6+
InChIKeyWTDQVMAXDPZYLE-WUXMJOGZSA-N
MW352.43 g/mol
LogP4.30
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 7551622) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
PubChem CID7551622
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
SMILESCCN(c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1)C(C)C
InChIInChI=1S/C21H24N2O3/c1-4-23(15(2)3)18-9-7-17(8-10-18)22-21(24)12-6-16-5-11-19-20(13-16)26-14-25-19/h5-13,15H,4,14H2,1-3H3,(H,22,24)/b12-6+
InChIKeyWTDQVMAXDPZYLE-WUXMJOGZSA-N
XLogP4.30
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.30
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)-N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-phenylprop-2-enamide
CID 7892131
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-(butylsulfamoyl)phenyl]prop-2-enamide
CID 2188993
3-(1,3-benzodioxol-5-yl)-N-[4-(hexylsulfamoyl)phenyl]prop-2-enamide
CID 3429739
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 74659842
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide
CID 134030275
N-[2-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 74629544
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666
3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
CID 5093888
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
(E)-N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-2-ylprop-2-enamide
CID 86992648
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 692455

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide (CID 7551622) is (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide is CCN(c1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1)C(C)C.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is WTDQVMAXDPZYLE-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-4-23(15(2)3)18-9-7-17(8-10-18)22-21(24)12-6-16-5-11-19-20(13-16)26-14-25-19/h5-13,15H,4,14H2,1-3H3,(H,22,24)/b12-6+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 352.43 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[4-[ethyl(propan-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 7551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).