2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide

C40H45N3O2 — CID 142175359

IUPAC2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide
SMILESC=C(Nc1ccc(N2CCC(C(C(=O)NCC(C)=O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H45N3O2/c1-28(44)27-41-39(45)38(31-11-7-6-8-12-31)32-23-25-43(26-24-32)35-21-19-34(20-22-35)42-29(2)36-13-9-10-14-37(36)30-15-17-33(18-16-30)40(3,4)5/h6-22,32,38,42H,2,23-27H2,1,3-5H3,(H,41,45)
InChIKeyPQFOWIVTQFQZRY-UHFFFAOYSA-N
MW599.82 g/mol
LogP8.44
Rot. Bonds10

About 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide

2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide (PubChem CID 142175359) has the molecular formula C40H45N3O2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide
PubChem CID142175359
Molecular FormulaC40H45N3O2
Molecular Weight599.82 g/mol
Exact Mass599.35
IUPAC Name2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide
SMILESC=C(Nc1ccc(N2CCC(C(C(=O)NCC(C)=O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C40H45N3O2/c1-28(44)27-41-39(45)38(31-11-7-6-8-12-31)32-23-25-43(26-24-32)35-21-19-34(20-22-35)42-29(2)36-13-9-10-14-37(36)30-15-17-33(18-16-30)40(3,4)5/h6-22,32,38,42H,2,23-27H2,1,3-5H3,(H,41,45)
InChIKeyPQFOWIVTQFQZRY-UHFFFAOYSA-N
XLogP8.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide 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

methyl 3-methyl-2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanoate
CID 59127999
dimethyl 2-[[2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]pentanedioate
CID 59127956
2-[1-[4-[2-[2-(4-chlorophenyl)phenyl]-2-oxoethyl]phenyl]piperidin-4-yl]-N,2-diphenylacetamide
CID 58495987
N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 58787317
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3-methylphenyl)benzamide
CID 20773857
2-(3-aminophenyl)-N-[4-[4-[2-(benzylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]phenyl]benzamide
CID 20773824
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-(3,5-dichlorophenyl)benzamide
CID 20773823
N-[4-[3-[[2-(ethylamino)-2-oxo-1-phenylethyl]amino]pyrrolidin-1-yl]phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58741445
ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
N-[4-[4-[2-(benzylamino)-1-phenylprop-2-enyl]piperidin-1-yl]phenyl]-2-(2-methylphenyl)benzamide
CID 89016935
N-[4-[4-(2-anilino-2-oxo-1-phenylethyl)piperidin-1-yl]phenyl]-2-benzylbenzamide
CID 20773851
2-(oxan-2-yloxy)ethyl 2-phenyl-2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetate
CID 59128011

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide?
The IUPAC name of 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide (CID 142175359) is 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide.
What is the SMILES notation for 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide?
The canonical SMILES for 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide is C=C(Nc1ccc(N2CCC(C(C(=O)NCC(C)=O)c3ccccc3)CC2)cc1)c1ccccc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide?
The InChIKey is PQFOWIVTQFQZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45N3O2/c1-28(44)27-41-39(45)38(31-11-7-6-8-12-31)32-23-25-43(26-24-32)35-21-19-34(20-22-35)42-29(2)36-13-9-10-14-37(36)30-15-17-33(18-16-30)40(3,4)5/h6-22,32,38,42H,2,23-27H2,1,3-5H3,(H,41,45).
What are the key properties of 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide?
2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide has a molecular weight of 599.82 g/mol, XLogP of 8.44, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[1-[2-(4-tert-butylphenyl)phenyl]ethenylamino]phenyl]piperidin-4-yl]-N-(2-oxopropyl)-2-phenylacetamide is sourced from PubChem (CID 142175359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).