(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide

C22H25NO4 — CID 90581141

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCc3ccccc3C2)cc1OC
InChIInChI=1S/C22H25NO4/c1-26-19-9-7-16(13-20(19)27-2)8-10-21(24)23-15-22(25)12-11-17-5-3-4-6-18(17)14-22/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,23,24)/b10-8+
InChIKeyMWUBYMLXLWWEIZ-CSKARUKUSA-N
MW367.45 g/mol
LogP2.75
Rot. Bonds6

About (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide (PubChem CID 90581141) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
PubChem CID90581141
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC2(O)CCc3ccccc3C2)cc1OC
InChIInChI=1S/C22H25NO4/c1-26-19-9-7-16(13-20(19)27-2)8-10-21(24)23-15-22(25)12-11-17-5-3-4-6-18(17)14-22/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,23,24)/b10-8+
InChIKeyMWUBYMLXLWWEIZ-CSKARUKUSA-N
XLogP2.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]methyl]cyclobutane-1-carboxylic acid
CID 91338465
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-hydroxy-2,3-dihydrochromen-4-yl)methyl]prop-2-enamide
CID 90535769
(E)-3-(2-chlorophenyl)-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]prop-2-enamide
CID 97042622
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-2-methoxybenzamide
CID 90581070
(E)-N-(1-adamantylmethyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 40597781
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-[(1-phenylcyclopropyl)methyl]prop-2-enamide
CID 30664702
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
3-(3,4-dimethoxyphenyl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 5217365
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(3-hydroxyoxolan-3-yl)methyl]prop-2-enamide
CID 103849127
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-3,5-dimethoxybenzamide
CID 71803567

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide (CID 90581141) is (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC2(O)CCc3ccccc3C2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide?
The InChIKey is MWUBYMLXLWWEIZ-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25NO4/c1-26-19-9-7-16(13-20(19)27-2)8-10-21(24)23-15-22(25)12-11-17-5-3-4-6-18(17)14-22/h3-10,13,25H,11-12,14-15H2,1-2H3,(H,23,24)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 90581141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).