3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide

C35H41N3O3 — CID 70066220

IUPAC3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCC(C)(C)C1CCN(Cc2ccc(/C=C/c3c(C(N)=O)cccc3C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)27-18-20-38(21-19-27)23-26-14-12-24(13-15-26)16-17-29-28(10-7-11-30(29)33(36)40)31(32(39)34(37)41)22-25-8-5-4-6-9-25/h4-17,27,31H,18-23H2,1-3H3,(H2,36,40)(H2,37,41)/b17-16+
InChIKeyONJNMTNEWXTNCX-WUKNDPDISA-N
MW551.73 g/mol
LogP5.59
Rot. Bonds10

About 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide

3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide (PubChem CID 70066220) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound Name3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
PubChem CID70066220
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC Name3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCC(C)(C)C1CCN(Cc2ccc(/C=C/c3c(C(N)=O)cccc3C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)27-18-20-38(21-19-27)23-26-14-12-24(13-15-26)16-17-29-28(10-7-11-30(29)33(36)40)31(32(39)34(37)41)22-25-8-5-4-6-9-25/h4-17,27,31H,18-23H2,1-3H3,(H2,36,40)(H2,37,41)/b17-16+
InChIKeyONJNMTNEWXTNCX-WUKNDPDISA-N
XLogP5.59
TPSA106.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide 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

3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 159818904
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 57282452
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 54253461
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
CID 66996094
3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide
CID 70106212
4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
1-benzyl-N-[[4-(2-phenylethenyl)phenyl]methyl]piperidin-4-amine
CID 70166037
1-benzyl-N-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-amine
CID 10177971
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The IUPAC name of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide (CID 70066220) is 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide is CC(C)(C)C1CCN(Cc2ccc(/C=C/c3c(C(N)=O)cccc3C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1.
What is the InChIKey of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The InChIKey is ONJNMTNEWXTNCX-WUKNDPDISA-N. The full InChI is InChI=1S/C35H41N3O3/c1-35(2,3)27-18-20-38(21-19-27)23-26-14-12-24(13-15-26)16-17-29-28(10-7-11-30(29)33(36)40)31(32(39)34(37)41)22-25-8-5-4-6-9-25/h4-17,27,31H,18-23H2,1-3H3,(H2,36,40)(H2,37,41)/b17-16+.
What are the key properties of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide has a molecular weight of 551.73 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 70066220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).