3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide

C29H29N3O4 — CID 67338201

IUPAC3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
SMILESCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)C=Cc3ccc(C#N)c(O)c3)cc2)CC1
InChIInChI=1S/C29H29N3O4/c1-32-16-14-26(15-17-32)36-25-11-9-24(10-12-25)35-20-23-4-2-3-5-27(23)31-29(34)13-7-21-6-8-22(19-30)28(33)18-21/h2-13,18,26,33H,14-17,20H2,1H3,(H,31,34)
InChIKeyMSXASVYCAIQIDA-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.97
Rot. Bonds8

About 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide

3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide (PubChem CID 67338201) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
PubChem CID67338201
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Name3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
SMILESCN1CCC(Oc2ccc(OCc3ccccc3NC(=O)C=Cc3ccc(C#N)c(O)c3)cc2)CC1
InChIInChI=1S/C29H29N3O4/c1-32-16-14-26(15-17-32)36-25-11-9-24(10-12-25)35-20-23-4-2-3-5-27(23)31-29(34)13-7-21-6-8-22(19-30)28(33)18-21/h2-13,18,26,33H,14-17,20H2,1H3,(H,31,34)
InChIKeyMSXASVYCAIQIDA-UHFFFAOYSA-N
XLogP4.97
TPSA94.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide
CID 67338200
[2-methoxy-5-[3-[2-[[3-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]anilino]-3-oxoprop-1-enyl]phenyl] acetate
CID 67338746
(E)-4-(3-hydroxy-4-methoxyphenyl)-1-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]but-3-en-2-one;hydrochloride
CID 157440602
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[(3-piperidin-4-yloxyphenoxy)methyl]phenyl]prop-2-enamide
CID 67338145
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(4-methylpiperazin-1-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67338219
[2-fluoro-5-[(E)-4-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]-3-oxobut-1-enyl]phenyl] acetate
CID 58387429
4-[3-[[2-[[(E)-3-(3-acetyloxy-4-chlorophenyl)prop-2-enoyl]amino]phenyl]methoxy]phenoxy]piperidine-1-carboxylic acid
CID 142787728
3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enamide
CID 67340064
3-(4-ethoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686620
3-(4-butoxy-3-methoxyphenyl)-N-[2-[(1-methylpiperidin-4-yl)amino]phenyl]prop-2-enamide
CID 72686621
[2-methoxy-5-[(E)-3-oxo-3-[2-[[4-(piperidin-4-ylmethyl)phenoxy]methyl]anilino]prop-1-enyl]phenyl] acetate
CID 143982482
(E)-3-(3-hydroxy-4-methoxyphenyl)-N-[2-[[3-(5-methyl-1,2-dihydroimidazol-3-yl)phenoxy]methyl]phenyl]prop-2-enamide
CID 89070661

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide (CID 67338201) is 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide is CN1CCC(Oc2ccc(OCc3ccccc3NC(=O)C=Cc3ccc(C#N)c(O)c3)cc2)CC1.
What is the InChIKey of 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide?
The InChIKey is MSXASVYCAIQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-32-16-14-26(15-17-32)36-25-11-9-24(10-12-25)35-20-23-4-2-3-5-27(23)31-29(34)13-7-21-6-8-22(19-30)28(33)18-21/h2-13,18,26,33H,14-17,20H2,1H3,(H,31,34).
What are the key properties of 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide?
3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide has a molecular weight of 483.57 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-3-hydroxyphenyl)-N-[2-[[4-(1-methylpiperidin-4-yl)oxyphenoxy]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 67338201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).