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

C25H29N3O2 — CID 55713862

IUPAC3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCC1CCCN(Cc2ccccc2CNC(=O)C=Cc2ccc(OCC#N)cc2)C1
InChIInChI=1S/C25H29N3O2/c1-20-5-4-15-28(18-20)19-23-7-3-2-6-22(23)17-27-25(29)13-10-21-8-11-24(12-9-21)30-16-14-26/h2-3,6-13,20H,4-5,15-19H2,1H3,(H,27,29)
InChIKeyRAALLIZGTQDFNN-UHFFFAOYSA-N
MW403.53 g/mol
LogP4.15
Rot. Bonds8

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

3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide (PubChem CID 55713862) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
PubChem CID55713862
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC Name3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
SMILESCC1CCCN(Cc2ccccc2CNC(=O)C=Cc2ccc(OCC#N)cc2)C1
InChIInChI=1S/C25H29N3O2/c1-20-5-4-15-28(18-20)19-23-7-3-2-6-22(23)17-27-25(29)13-10-21-8-11-24(12-9-21)30-16-14-26/h2-3,6-13,20H,4-5,15-19H2,1H3,(H,27,29)
InChIKeyRAALLIZGTQDFNN-UHFFFAOYSA-N
XLogP4.15
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55714266
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
(2S)-2-(4-cyanophenoxy)-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]propanamide
CID 94866515
1-amino-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclohexane-1-carboxamide
CID 119845563
(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55710492
2-[4-[(E)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 75458959
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
tert-butyl N-[3-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methylamino]-3-oxopropyl]carbamate
CID 51948460
3-[4-(cyanomethoxy)phenyl]-N-[(2-hydroxycyclopentyl)methyl]prop-2-enamide
CID 111471057
2-(2,4-dimethoxyphenyl)-N-[[2-[[(3R)-3-methylpiperidin-1-yl]methyl]phenyl]methyl]acetamide
CID 51947426
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
4-(2-fluorophenoxy)-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 55960505

Frequently Asked Questions

What is the IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide (CID 55713862) is 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide is CC1CCCN(Cc2ccccc2CNC(=O)C=Cc2ccc(OCC#N)cc2)C1.
What is the InChIKey of 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is RAALLIZGTQDFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c1-20-5-4-15-28(18-20)19-23-7-3-2-6-22(23)17-27-25(29)13-10-21-8-11-24(12-9-21)30-16-14-26/h2-3,6-13,20H,4-5,15-19H2,1H3,(H,27,29).
What are the key properties of 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide?
3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 403.53 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(cyanomethoxy)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 55713862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).