(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

C27H27N3O5 — CID 155322588

IUPAC(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccc(CC(=O)NCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H27N3O5/c1-18(31)29-23(14-21-10-13-24(32)25(15-21)35-2)27(34)30-22-11-8-19(9-12-22)16-26(33)28-17-20-6-4-3-5-7-20/h3-15,32H,16-17H2,1-2H3,(H,28,33)(H,29,31)(H,30,34)/b23-14-
InChIKeyYKPIXZFMRMFCBX-UCQKPKSFSA-N
MW473.53 g/mol
LogP3.38
Rot. Bonds9

About (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 155322588) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
PubChem CID155322588
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccc(CC(=O)NCc3ccccc3)cc2)ccc1O
InChIInChI=1S/C27H27N3O5/c1-18(31)29-23(14-21-10-13-24(32)25(15-21)35-2)27(34)30-22-11-8-19(9-12-22)16-26(33)28-17-20-6-4-3-5-7-20/h3-15,32H,16-17H2,1-2H3,(H,28,33)(H,29,31)(H,30,34)/b23-14-
InChIKeyYKPIXZFMRMFCBX-UCQKPKSFSA-N
XLogP3.38
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 156679976
(E)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(4-phenoxyphenyl)prop-2-enamide
CID 6232272
2-acetamido-3-(3,4-dimethoxyphenyl)-N-(2-hydroxyphenyl)prop-2-enamide
CID 4925534
N-benzyl-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 137063527
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 54783666
(Z)-2-acetamido-N-(4-methoxyphenyl)-3-phenylprop-2-enamide
CID 5371270
(Z)-2-acetamido-3-(3,4-dimethoxyphenyl)-N-(3,5-dimethylphenyl)prop-2-enamide
CID 23013597
2-acetamido-N-(4-acetamidophenyl)-3-phenylprop-2-enamide
CID 3527723
2-acetamido-N-(3,4-dichlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4925504
N-[1-(3,4-dimethoxyphenyl)-3-(4-iodoanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840240
(2E,4E)-N-benzyl-5-(3,4-dihydroxyphenyl)penta-2,4-dienamide;(2E,4E)-N-benzyl-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienamide
CID 158517150
N-[1-(4-chlorophenyl)-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 155299241

Frequently Asked Questions

What is the IUPAC name of (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (CID 155322588) is (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is COc1cc(/C=C(\NC(C)=O)C(=O)Nc2ccc(CC(=O)NCc3ccccc3)cc2)ccc1O.
What is the InChIKey of (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is YKPIXZFMRMFCBX-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-18(31)29-23(14-21-10-13-24(32)25(15-21)35-2)27(34)30-22-11-8-19(9-12-22)16-26(33)28-17-20-6-4-3-5-7-20/h3-15,32H,16-17H2,1-2H3,(H,28,33)(H,29,31)(H,30,34)/b23-14-.
What are the key properties of (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide?
(Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 473.53 g/mol, XLogP of 3.38, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-acetamido-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 155322588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).