(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

C25H31N3O2 — CID 55710492

IUPAC(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC1CCN(Cc2ccccc2CNC(=O)CNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-13-15-28(16-14-20)19-23-10-6-5-9-22(23)17-26-25(30)18-27-24(29)12-11-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,26,30)(H,27,29)/b12-11+
InChIKeyAPUWGJVNRWAOBD-VAWYXSNFSA-N
MW405.54 g/mol
LogP3.36
Rot. Bonds8

About (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide

(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (PubChem CID 55710492) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
PubChem CID55710492
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC Name(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
SMILESCC1CCN(Cc2ccccc2CNC(=O)CNC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H31N3O2/c1-20-13-15-28(16-14-20)19-23-10-6-5-9-22(23)17-26-25(30)18-27-24(29)12-11-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,26,30)(H,27,29)/b12-11+
InChIKeyAPUWGJVNRWAOBD-VAWYXSNFSA-N
XLogP3.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845171
2-(4-methylphenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 46469858
4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
CID 119845148
2-(4-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845145
(E)-3-(4-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740120
N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-2,3-dihydro-1H-indene-5-carboxamide
CID 154834680
3-(2-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 120612330
(E)-N-[[2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl]methyl]-3-phenylprop-2-enamide
CID 11826347
2-amino-2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 119845143
(E)-3-[4-(ethylsulfamoyl)phenyl]-N-[[2-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]prop-2-enamide
CID 55714266
(E)-3-(3-methoxyphenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 38740186
2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46476891

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide (CID 55710492) is (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is CC1CCN(Cc2ccccc2CNC(=O)CNC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
The InChIKey is APUWGJVNRWAOBD-VAWYXSNFSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-20-13-15-28(16-14-20)19-23-10-6-5-9-22(23)17-26-25(30)18-27-24(29)12-11-21-7-3-2-4-8-21/h2-12,20H,13-19H2,1H3,(H,26,30)(H,27,29)/b12-11+.
What are the key properties of (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide?
(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 55710492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).