(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide

C28H31N3O4 — CID 67338219

IUPAC(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(N3CCN(C)CC3)c2)cc1O
InChIInChI=1S/C28H31N3O4/c1-30-14-16-31(17-15-30)23-7-5-8-24(19-23)35-20-22-6-3-4-9-25(22)29-28(33)13-11-21-10-12-27(34-2)26(32)18-21/h3-13,18-19,32H,14-17,20H2,1-2H3,(H,29,33)/b13-11+
InChIKeyYXMJIAPQFPLCSE-ACCUITESSA-N
MW473.57 g/mol
LogP4.38
Rot. Bonds8

About (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide (PubChem CID 67338219) has the molecular formula C28H31N3O4 and a molecular weight of 473.57 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
PubChem CID67338219
Molecular FormulaC28H31N3O4
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(N3CCN(C)CC3)c2)cc1O
InChIInChI=1S/C28H31N3O4/c1-30-14-16-31(17-15-30)23-7-5-8-24(19-23)35-20-22-6-3-4-9-25(22)29-28(33)13-11-21-10-12-27(34-2)26(32)18-21/h3-13,18-19,32H,14-17,20H2,1-2H3,(H,29,33)/b13-11+
InChIKeyYXMJIAPQFPLCSE-ACCUITESSA-N
XLogP4.38
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 89070661
3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
[2-methoxy-5-[(E)-3-[4-(4-methylpiperazin-1-yl)-2-(phenoxymethyl)anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67339020
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
[2-methoxy-5-[3-[2-[(3-methoxyphenoxy)methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67340660
N-[5-chloro-2-(phenoxymethyl)phenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 67337593
[5-[(E)-3-[2-[(3-chlorophenoxy)methyl]anilino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 67337859
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[2-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]but-3-en-2-one
CID 58387247
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-(3-phenylmethoxyphenyl)prop-2-enamide
CID 45376472
[2-methoxy-5-[(E)-3-oxo-3-[2-[[3-(trifluoromethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 67338168
(E)-3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338200

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide (CID 67338219) is (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccccc2COc2cccc(N3CCN(C)CC3)c2)cc1O.
What is the InChIKey of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide?
The InChIKey is YXMJIAPQFPLCSE-ACCUITESSA-N. The full InChI is InChI=1S/C28H31N3O4/c1-30-14-16-31(17-15-30)23-7-5-8-24(19-23)35-20-22-6-3-4-9-25(22)29-28(33)13-11-21-10-12-27(34-2)26(32)18-21/h3-13,18-19,32H,14-17,20H2,1-2H3,(H,29,33)/b13-11+.
What are the key properties of (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide?
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide has a molecular weight of 473.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 67338219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).