N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide

C44H49N3OS — CID 166653706

IUPACN-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NCCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H49N3OS/c1-2-43(48)47(41-22-13-6-14-23-41)42-29-33-46(34-30-42)32-28-36-24-26-40(27-25-36)45-31-15-35-49-44(37-16-7-3-8-17-37,38-18-9-4-10-19-38)39-20-11-5-12-21-39/h3-14,16-27,42,45H,2,15,28-35H2,1H3
InChIKeyVOSAIKHSGONJFC-UHFFFAOYSA-N
MW667.96 g/mol
LogP9.66
Rot. Bonds15

About N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide

N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide (PubChem CID 166653706) has the molecular formula C44H49N3OS and a molecular weight of 667.96 g/mol. Its IUPAC name is N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide
PubChem CID166653706
Molecular FormulaC44H49N3OS
Molecular Weight667.96 g/mol
Exact Mass667.36
IUPAC NameN-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NCCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1
InChIInChI=1S/C44H49N3OS/c1-2-43(48)47(41-22-13-6-14-23-41)42-29-33-46(34-30-42)32-28-36-24-26-40(27-25-36)45-31-15-35-49-44(37-16-7-3-8-17-37,38-18-9-4-10-19-38)39-20-11-5-12-21-39/h3-14,16-27,42,45H,2,15,28-35H2,1H3
InChIKeyVOSAIKHSGONJFC-UHFFFAOYSA-N
XLogP9.66
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.96
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
N-[1-[2-[4-(methanethioylamino)phenyl]ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 154953055
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507
2-chloro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 10689652
N-[1-[2-(3-aminophenyl)ethyl]piperidin-4-yl]-N-phenylpropanamide
CID 25110126
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
methyl 2-[[4-[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetate
CID 166732534
2-oxo-2-phenylmethoxyacetic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 155024434

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide?
The IUPAC name of N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide (CID 166653706) is N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide is CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(NCCCSC(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)CC1.
What is the InChIKey of N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide?
The InChIKey is VOSAIKHSGONJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H49N3OS/c1-2-43(48)47(41-22-13-6-14-23-41)42-29-33-46(34-30-42)32-28-36-24-26-40(27-25-36)45-31-15-35-49-44(37-16-7-3-8-17-37,38-18-9-4-10-19-38)39-20-11-5-12-21-39/h3-14,16-27,42,45H,2,15,28-35H2,1H3.
What are the key properties of N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide?
N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide has a molecular weight of 667.96 g/mol, XLogP of 9.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[1-[2-[4-(3-tritylsulfanylpropylamino)phenyl]ethyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 166653706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).