(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide

C16H23NO3 — CID 103772890

IUPAC(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H23NO3/c1-16(2,10-11-18)12-17-15(19)9-8-13-6-4-5-7-14(13)20-3/h4-9,18H,10-12H2,1-3H3,(H,17,19)/b9-8+
InChIKeyPWTWPVQEVQWZER-CMDGGOBGSA-N
MW277.36 g/mol
LogP2.23
Rot. Bonds7

About (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 103772890) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID103772890
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NCC(C)(C)CCO
InChIInChI=1S/C16H23NO3/c1-16(2,10-11-18)12-17-15(19)9-8-13-6-4-5-7-14(13)20-3/h4-9,18H,10-12H2,1-3H3,(H,17,19)/b9-8+
InChIKeyPWTWPVQEVQWZER-CMDGGOBGSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(2-methoxyphenyl)prop-2-enoylamino]acetyl chloride
CID 57046657
(E)-N-[(2S)-2-hydroxy-2-thiophen-2-ylpropyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 96567011
N-benzyl-3-(2-methoxyphenyl)prop-2-enamide
CID 2927846
(E)-3-(2,6-dichlorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)prop-2-enamide
CID 103772867
N-hydroxy-3-(2-methoxyphenyl)prop-2-enamide
CID 123173944
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
(E)-N-[2-(2-hydroxyethyl)pentyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 103773009
N-heptyl-3-(2-methoxyphenyl)prop-2-enamide
CID 3506378
(E)-3-(2-methoxyphenyl)-N-[(2R)-2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 40648014
2-[[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]acetic acid
CID 43387522
N-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4797449
(E)-N-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 9217685

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide (CID 103772890) is (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NCC(C)(C)CCO.
What is the InChIKey of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is PWTWPVQEVQWZER-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,10-11-18)12-17-15(19)9-8-13-6-4-5-7-14(13)20-3/h4-9,18H,10-12H2,1-3H3,(H,17,19)/b9-8+.
What are the key properties of (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 277.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-2,2-dimethylbutyl)-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 103772890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).