benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine

C22H26Cl3N3O3 — CID 123773025

IUPACbenzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine
SMILESClc1cncc(Cl)c1Cl.O=C(NCCCC(=O)C1CCNCC1)OCc1ccccc1
InChIInChI=1S/C17H24N2O3.C5H2Cl3N/c20-16(15-8-11-18-12-9-15)7-4-10-19-17(21)22-13-14-5-2-1-3-6-14;6-3-1-9-2-4(7)5(3)8/h1-3,5-6,15,18H,4,7-13H2,(H,19,21);1-2H
InChIKeyYTHHIPCWVUOGLG-UHFFFAOYSA-N
MW486.83 g/mol
LogP5.30
Rot. Bonds7

About benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine

benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine (PubChem CID 123773025) has the molecular formula C22H26Cl3N3O3 and a molecular weight of 486.83 g/mol. Its IUPAC name is benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine.

Molecular Properties

Compound Namebenzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine
PubChem CID123773025
Molecular FormulaC22H26Cl3N3O3
Molecular Weight486.83 g/mol
Exact Mass485.10
IUPAC Namebenzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine
SMILESClc1cncc(Cl)c1Cl.O=C(NCCCC(=O)C1CCNCC1)OCc1ccccc1
InChIInChI=1S/C17H24N2O3.C5H2Cl3N/c20-16(15-8-11-18-12-9-15)7-4-10-19-17(21)22-13-14-5-2-1-3-6-14;6-3-1-9-2-4(7)5(3)8/h1-3,5-6,15,18H,4,7-13H2,(H,19,21);1-2H
InChIKeyYTHHIPCWVUOGLG-UHFFFAOYSA-N
XLogP5.30
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.83
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]butan-1-one;benzyl N-[4-[1-(3,5-dichloro-4-pyridinyl)piperidin-4-yl]-4-oxobutyl]carbamate;methane;hydrate
CID 157421868
benzyl N-[2-(4-piperidin-4-ylpiperidin-1-yl)ethyl]carbamate
CID 167312043
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl N-[2-(4-piperidin-4-ylphenyl)ethyl]carbamate
CID 165413642
benzyl N-[5-[(2S)-4-methyl-3-oxopiperidin-2-yl]-5-oxopentyl]carbamate
CID 139846289
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
benzyl N-(6-oxoheptyl)carbamate
CID 58434506
benzyl N-[3-[(2-oxopiperidin-4-yl)amino]propyl]carbamate
CID 177245020
sodium 6-(phenylmethoxycarbonylamino)hexanoate
CID 102088654
3-oxo-8-(phenylmethoxycarbonylamino)octanoic acid
CID 22149896

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine?
The IUPAC name of benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine (CID 123773025) is benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine.
What is the SMILES notation for benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine?
The canonical SMILES for benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine is Clc1cncc(Cl)c1Cl.O=C(NCCCC(=O)C1CCNCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine?
The InChIKey is YTHHIPCWVUOGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C5H2Cl3N/c20-16(15-8-11-18-12-9-15)7-4-10-19-17(21)22-13-14-5-2-1-3-6-14;6-3-1-9-2-4(7)5(3)8/h1-3,5-6,15,18H,4,7-13H2,(H,19,21);1-2H.
What are the key properties of benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine?
benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine has a molecular weight of 486.83 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-oxo-4-piperidin-4-ylbutyl)carbamate;3,4,5-trichloropyridine is sourced from PubChem (CID 123773025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).