N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide

C40H49N3OS — CID 70935238

IUPACN-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
SMILESCCCN(CCCN1CCC(c2ccccc2)CC1)CCNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N3OS/c1-2-27-42(28-15-29-43-30-24-35(25-31-43)34-16-7-3-8-17-34)32-26-41-39(44)33-45-40(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38/h3-14,16-23,35H,2,15,24-33H2,1H3,(H,41,44)
InChIKeyURVXKXZLJWSAMF-UHFFFAOYSA-N
MW619.92 g/mol
LogP7.81
Rot. Bonds16

About N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide

N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide (PubChem CID 70935238) has the molecular formula C40H49N3OS and a molecular weight of 619.92 g/mol. Its IUPAC name is N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide.

Molecular Properties

Compound NameN-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
PubChem CID70935238
Molecular FormulaC40H49N3OS
Molecular Weight619.92 g/mol
Exact Mass619.36
IUPAC NameN-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide
SMILESCCCN(CCCN1CCC(c2ccccc2)CC1)CCNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C40H49N3OS/c1-2-27-42(28-15-29-43-30-24-35(25-31-43)34-16-7-3-8-17-34)32-26-41-39(44)33-45-40(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38/h3-14,16-23,35H,2,15,24-33H2,1H3,(H,41,44)
InChIKeyURVXKXZLJWSAMF-UHFFFAOYSA-N
XLogP7.81
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.92
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[2-[3-(4-phenylpiperidin-1-yl)propyl-(2-tritylsulfanylethyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70825484
N-[2-[3-piperidin-1-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935247
N-[2-[3-morpholin-4-ylpropyl(propyl)amino]ethyl]-2-tritylsulfanylacetamide
CID 70935246
2-[6-(4-phenylpiperidin-1-yl)hexyl-(2-tritylsulfanylethyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89004759
2-(4-phenylpiperidin-1-yl)-N-propylacetamide
CID 134001849
N,N-dimethyl-2,2-diphenyl-4-(4-phenylpiperidin-1-yl)butanamide;ethane
CID 142899302
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
N-pentyl-2-[(3S)-3-phenylpyrrolidin-1-yl]acetamide
CID 95317674
N-ethyl-3-(4-phenylpiperidin-1-yl)propan-1-amine
CID 21051144
2-[bromomethyl(propyl)amino]-N-(2-tritylsulfanylethyl)acetamide
CID 89114615
2-(2,3-difluorophenyl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]acetamide
CID 118762611
N-[3-[1-[6-[(2,2-diphenylacetyl)amino]hexyl]piperidin-4-yl]phenyl]propanamide
CID 142203741

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide?
The IUPAC name of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide (CID 70935238) is N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide.
What is the SMILES notation for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide?
The canonical SMILES for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide is CCCN(CCCN1CCC(c2ccccc2)CC1)CCNC(=O)CSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide?
The InChIKey is URVXKXZLJWSAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49N3OS/c1-2-27-42(28-15-29-43-30-24-35(25-31-43)34-16-7-3-8-17-34)32-26-41-39(44)33-45-40(36-18-9-4-10-19-36,37-20-11-5-12-21-37)38-22-13-6-14-23-38/h3-14,16-23,35H,2,15,24-33H2,1H3,(H,41,44).
What are the key properties of N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide?
N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide has a molecular weight of 619.92 g/mol, XLogP of 7.81, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-phenylpiperidin-1-yl)propyl-propylamino]ethyl]-2-tritylsulfanylacetamide is sourced from PubChem (CID 70935238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).