N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

C25H30N2O5 — CID 89309863

IUPACN-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/C(=O)NCCO)N(OCCC2CC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N2O5/c1-2-31-22-12-10-20(11-13-22)18-23(24(29)26-15-16-28)27(32-17-14-19-8-9-19)25(30)21-6-4-3-5-7-21/h3-7,10-13,18-19,28H,2,8-9,14-17H2,1H3,(H,26,29)/b23-18-
InChIKeyBYKDVZWTFSNNQG-NKFKGCMQSA-N
MW438.52 g/mol
LogP3.41
Rot. Bonds12

About N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 89309863) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID89309863
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC NameN-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCCOc1ccc(/C=C(/C(=O)NCCO)N(OCCC2CC2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C25H30N2O5/c1-2-31-22-12-10-20(11-13-22)18-23(24(29)26-15-16-28)27(32-17-14-19-8-9-19)25(30)21-6-4-3-5-7-21/h3-7,10-13,18-19,28H,2,8-9,14-17H2,1H3,(H,26,29)/b23-18-
InChIKeyBYKDVZWTFSNNQG-NKFKGCMQSA-N
XLogP3.41
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3704032
N-[(E)-1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(3-cyclopropylpropoxy)benzamide
CID 69020718
N-[1-(4-cyclopropyloxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-(2-phenylethoxy)benzamide
CID 66812193
4-(4-cyclopropylbutoxy)-N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 66812008
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-3-fluorobenzamide
CID 142847335
N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]-4-[2-(4-iodophenyl)ethoxy]benzamide
CID 66823913
methyl 2-[[[(E)-3-(4-ethoxyphenyl)-2-phenylprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylate
CID 108767571
[4-[(E)-2-benzamido-3-(2-hydroxyethylamino)-3-oxoprop-1-enyl]phenyl] acetate
CID 5341103
(E)-3-(4-ethoxyphenyl)-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]-2-phenylprop-2-enamide
CID 108760697
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
4-(2-cyclopropylethoxy)-N-[1-(4-cyclopropylphenyl)-3-(ethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 123609016
2-[[2-[[4-(2-cyclopropylethoxy)benzoyl]amino]-3-(4-cyclopropylphenyl)prop-2-enoyl]amino]ethyl acetate
CID 76591965

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 89309863) is N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is CCOc1ccc(/C=C(/C(=O)NCCO)N(OCCC2CC2)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is BYKDVZWTFSNNQG-NKFKGCMQSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-2-31-22-12-10-20(11-13-22)18-23(24(29)26-15-16-28)27(32-17-14-19-8-9-19)25(30)21-6-4-3-5-7-21/h3-7,10-13,18-19,28H,2,8-9,14-17H2,1H3,(H,26,29)/b23-18-.
What are the key properties of N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 438.52 g/mol, XLogP of 3.41, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethoxy)-N-[(Z)-1-(4-ethoxyphenyl)-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 89309863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).