tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate

C18H28ClNO3S — CID 59153322

IUPACtert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCSCCO)CCc1ccccc1Cl
InChIInChI=1S/C18H28ClNO3S/c1-18(2,3)23-17(22)20(10-6-13-24-14-12-21)11-9-15-7-4-5-8-16(15)19/h4-5,7-8,21H,6,9-14H2,1-3H3
InChIKeyNUBNJCLSKUEDMM-UHFFFAOYSA-N
MW373.95 g/mol
LogP4.24
Rot. Bonds9

About tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate

tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate (PubChem CID 59153322) has the molecular formula C18H28ClNO3S and a molecular weight of 373.95 g/mol. Its IUPAC name is tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
PubChem CID59153322
Molecular FormulaC18H28ClNO3S
Molecular Weight373.95 g/mol
Exact Mass373.15
IUPAC Nametert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCSCCO)CCc1ccccc1Cl
InChIInChI=1S/C18H28ClNO3S/c1-18(2,3)23-17(22)20(10-6-13-24-14-12-21)11-9-15-7-4-5-8-16(15)19/h4-5,7-8,21H,6,9-14H2,1-3H3
InChIKeyNUBNJCLSKUEDMM-UHFFFAOYSA-N
XLogP4.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.95
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[6-[3-(methanesulfonamido)-4-methoxyphenyl]-6-oxohexyl]carbamate
CID 58737339
tert-butyl N-[2-(3-hydroxypropylsulfanyl)ethyl]-N-[(2R)-2-phenylpropyl]carbamate
CID 86633795
tert-butyl N-(3-iodopropyl)-N-(2-phenylethyl)carbamate
CID 167461030
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
2-(2,3-dichlorophenyl)ethyl-[2-(3-hydroxypropylsulfanyl)ethyl]carbamic acid
CID 69076678
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
tert-butyl N-(7-aminoheptyl)-N-(2-phenylethyl)carbamate
CID 146018002
tert-butyl N-(2-hydroxyethyl)-N-[6-(4-phenylbutoxy)hexyl]carbamate
CID 67024101
tert-butyl N-(4-hydroxybutyl)-N-[8-[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octyl]carbamate
CID 18920510
3-(2-chlorophenyl)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82725506

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate (CID 59153322) is tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate is CC(C)(C)OC(=O)N(CCCSCCO)CCc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate?
The InChIKey is NUBNJCLSKUEDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO3S/c1-18(2,3)23-17(22)20(10-6-13-24-14-12-21)11-9-15-7-4-5-8-16(15)19/h4-5,7-8,21H,6,9-14H2,1-3H3.
What are the key properties of tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate?
tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate has a molecular weight of 373.95 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-chlorophenyl)ethyl]-N-[3-(2-hydroxyethylsulfanyl)propyl]carbamate is sourced from PubChem (CID 59153322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).