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

C35H41N3O3 — CID 57282452

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCC(C)(C)C1CCN(Cc2ccc(C=CN(C(=O)c3ccccc3)C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)30-19-21-37(22-20-30)25-28-16-14-26(15-17-28)18-23-38(34(41)29-12-8-5-9-13-29)31(32(39)33(36)40)24-27-10-6-4-7-11-27/h4-18,23,30-31H,19-22,24-25H2,1-3H3,(H2,36,40)
InChIKeyMIIIJFJDVOTUCU-UHFFFAOYSA-N
MW551.73 g/mol
LogP5.72
Rot. Bonds10

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide (PubChem CID 57282452) has the molecular formula C35H41N3O3 and a molecular weight of 551.73 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
PubChem CID57282452
Molecular FormulaC35H41N3O3
Molecular Weight551.73 g/mol
Exact Mass551.31
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCC(C)(C)C1CCN(Cc2ccc(C=CN(C(=O)c3ccccc3)C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C35H41N3O3/c1-35(2,3)30-19-21-37(22-20-30)25-28-16-14-26(15-17-28)18-23-38(34(41)29-12-8-5-9-13-29)31(32(39)33(36)40)24-27-10-6-4-7-11-27/h4-18,23,30-31H,19-22,24-25H2,1-3H3,(H2,36,40)
InChIKeyMIIIJFJDVOTUCU-UHFFFAOYSA-N
XLogP5.72
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
3-[1-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]-2-oxoheptanamide
CID 70106212
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide
CID 10019926
N-[2-(1-benzylpiperidin-4-yl)ethyl]-N-methylbenzamide;hydrochloride
CID 14096792
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 54253461
3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 159818904
N-benzyl-N-[2-(1-benzylpiperidin-4-yl)ethyl]benzamide
CID 14553502
3-(4-tert-butylpiperidin-1-yl)-1-phenylpropan-1-one
CID 62614079
tert-butyl N-[1-[[4-[(E)-2-phenylethenyl]phenyl]methyl]piperidin-4-yl]carbamate
CID 129121860
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
CID 14997630
2-[(1-benzylpiperidin-4-yl)amino]-2-methylpropanamide
CID 61211452

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide (CID 57282452) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide is CC(C)(C)C1CCN(Cc2ccc(C=CN(C(=O)c3ccccc3)C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
The InChIKey is MIIIJFJDVOTUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N3O3/c1-35(2,3)30-19-21-37(22-20-30)25-28-16-14-26(15-17-28)18-23-38(34(41)29-12-8-5-9-13-29)31(32(39)33(36)40)24-27-10-6-4-7-11-27/h4-18,23,30-31H,19-22,24-25H2,1-3H3,(H2,36,40).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide has a molecular weight of 551.73 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-N-[2-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 57282452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).