(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide

C21H24N2O4 — CID 162748277

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide
SMILESCCCOc1cc(N(C)C)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-4-11-25-19-13-17(23(2)3)8-5-15(19)6-10-21(24)22-16-7-9-18-20(12-16)27-14-26-18/h5-10,12-13H,4,11,14H2,1-3H3,(H,22,24)/b10-6+
InChIKeyFJJBUJWFFDJSDH-UXBLZVDNSA-N
MW368.43 g/mol
LogP3.92
Rot. Bonds7

About (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide (PubChem CID 162748277) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide
PubChem CID162748277
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide
SMILESCCCOc1cc(N(C)C)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C21H24N2O4/c1-4-11-25-19-13-17(23(2)3)8-5-15(19)6-10-21(24)22-16-7-9-18-20(12-16)27-14-26-18/h5-10,12-13H,4,11,14H2,1-3H3,(H,22,24)/b10-6+
InChIKeyFJJBUJWFFDJSDH-UXBLZVDNSA-N
XLogP3.92
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(dimethylamino)-2-ethoxyphenyl]prop-2-enamide
CID 146315946
(E)-N-(1,3-benzodioxol-5-yl)-3-(4-chloro-2-ethoxyphenyl)prop-2-enamide
CID 162748292
N-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 3433192
(Z)-N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethylphenyl)prop-2-enamide
CID 22301699
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 732712
N-(3-fluorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278423
N-(1,3-benzodioxol-5-yl)-2-(2-propoxyphenoxy)acetamide
CID 7730837
(E)-N-(1,3-benzodioxol-5-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 7667595
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850824
N-(3,5-dichlorophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 4278421
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]prop-2-enamide
CID 9470081

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide (CID 162748277) is (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide is CCCOc1cc(N(C)C)ccc1/C=C/C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide?
The InChIKey is FJJBUJWFFDJSDH-UXBLZVDNSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-11-25-19-13-17(23(2)3)8-5-15(19)6-10-21(24)22-16-7-9-18-20(12-16)27-14-26-18/h5-10,12-13H,4,11,14H2,1-3H3,(H,22,24)/b10-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide has a molecular weight of 368.43 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-[4-(dimethylamino)-2-propoxyphenyl]prop-2-enamide is sourced from PubChem (CID 162748277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).