(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide

C16H23NO4 — CID 59145612

IUPAC(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
SMILESCC(C)COC(C)ONC(=O)/C=C/c1cccc(CO)c1
InChIInChI=1S/C16H23NO4/c1-12(2)11-20-13(3)21-17-16(19)8-7-14-5-4-6-15(9-14)10-18/h4-9,12-13,18H,10-11H2,1-3H3,(H,17,19)/b8-7+
InChIKeyQWJUHOJUGJTURT-BQYQJAHWSA-N
MW293.36 g/mol
LogP2.26
Rot. Bonds8

About (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide

(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide (PubChem CID 59145612) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
PubChem CID59145612
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide
SMILESCC(C)COC(C)ONC(=O)/C=C/c1cccc(CO)c1
InChIInChI=1S/C16H23NO4/c1-12(2)11-20-13(3)21-17-16(19)8-7-14-5-4-6-15(9-14)10-18/h4-9,12-13,18H,10-11H2,1-3H3,(H,17,19)/b8-7+
InChIKeyQWJUHOJUGJTURT-BQYQJAHWSA-N
XLogP2.26
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
(2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]benzoyl]amino]acetic acid
CID 173100558
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
3-[3-(2-methylpropoxymethyl)phenyl]prop-2-enoic acid
CID 54974638
2-methyl-2-[[6-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]-3-pyridinyl]methylamino]propanoic acid
CID 173378553
3-[3-bromo-4-(2-methylpropoxy)phenyl]prop-2-enehydrazide
CID 131849528
3-[3-[1-(2-methylpropoxycarbonylamino)ethyl]phenyl]prop-2-enoic acid
CID 76906276
(3-prop-1-enylphenyl)methanol
CID 73411411
N-[3-[3-(hydroxymethyl)phenyl]prop-2-enyl]acetamide
CID 169465046
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
4-[(E)-3-(2-methylpropoxyamino)-3-oxoprop-1-enyl]benzamide
CID 115410320
ethyl 3-[5-(hydroxymethyl)-2-pyridinyl]propanoate;ethyl (E)-3-[5-(hydroxymethyl)-2-pyridinyl]prop-2-enoate;methyl 3-[3-(hydroxymethyl)phenyl]propanoate;methyl 3-[4-(hydroxymethyl)phenyl]propanoate;methyl (E)-3-[3-(hydroxymethyl)phenyl]prop-2-enoate;methyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate;methyl 3-[6-(hydroxymethyl)-3-pyridinyl]propanoate;methyl (E)-3-[6-(hydroxymethyl)-3-pyridinyl]prop-2-enoate;O-[1-(2-methylpropoxy)ethyl]hydroxylamine
CID 159972185

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide?
The IUPAC name of (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide (CID 59145612) is (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide is CC(C)COC(C)ONC(=O)/C=C/c1cccc(CO)c1.
What is the InChIKey of (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide?
The InChIKey is QWJUHOJUGJTURT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H23NO4/c1-12(2)11-20-13(3)21-17-16(19)8-7-14-5-4-6-15(9-14)10-18/h4-9,12-13,18H,10-11H2,1-3H3,(H,17,19)/b8-7+.
What are the key properties of (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide?
(E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide has a molecular weight of 293.36 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(hydroxymethyl)phenyl]-N-[1-(2-methylpropoxy)ethoxy]prop-2-enamide is sourced from PubChem (CID 59145612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).