tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate

C19H30N2O3S — CID 169110094

IUPACtert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate
SMILESCN/C=C(\SOC)c1ccc(CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O3S/c1-19(2,3)24-18(22)21-13-7-6-8-15-9-11-16(12-10-15)17(14-20-4)25-23-5/h9-12,14,20H,6-8,13H2,1-5H3,(H,21,22)/b17-14-
InChIKeyXXEPDZBQPYUTJW-VKAVYKQESA-N
MW366.53 g/mol
LogP4.35
Rot. Bonds9

About tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate

tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate (PubChem CID 169110094) has the molecular formula C19H30N2O3S and a molecular weight of 366.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate
PubChem CID169110094
Molecular FormulaC19H30N2O3S
Molecular Weight366.53 g/mol
Exact Mass366.20
IUPAC Nametert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate
SMILESCN/C=C(\SOC)c1ccc(CCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H30N2O3S/c1-19(2,3)24-18(22)21-13-7-6-8-15-9-11-16(12-10-15)17(14-20-4)25-23-5/h9-12,14,20H,6-8,13H2,1-5H3,(H,21,22)/b17-14-
InChIKeyXXEPDZBQPYUTJW-VKAVYKQESA-N
XLogP4.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.53
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-(4-methoxyphenyl)pentyl]carbamate
CID 11716285
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tert-butyl N-[3-(4-aminophenyl)propyl]carbamate
CID 39353167
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
tert-butyl N-[4-[4-(chloromethyl)phenyl]-4-oxobutyl]carbamate
CID 159100091
tert-butyl N-[2-[4-(4-aminobutyl)anilino]ethyl]carbamate
CID 58664817
tert-butyl N-[2-[4-(2-hydroxyethyl)phenyl]ethyl]carbamate
CID 91185994
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]ethyl]carbamate
CID 22337080
tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
CID 122523747
tert-butyl N-[2-[4-(4-iodophenyl)butanoylamino]ethyl]carbamate
CID 177072985
tert-butyl N-[3-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate (CID 169110094) is tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate is CN/C=C(\SOC)c1ccc(CCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate?
The InChIKey is XXEPDZBQPYUTJW-VKAVYKQESA-N. The full InChI is InChI=1S/C19H30N2O3S/c1-19(2,3)24-18(22)21-13-7-6-8-15-9-11-16(12-10-15)17(14-20-4)25-23-5/h9-12,14,20H,6-8,13H2,1-5H3,(H,21,22)/b17-14-.
What are the key properties of tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate?
tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate has a molecular weight of 366.53 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(Z)-1-methoxysulfanyl-2-(methylamino)ethenyl]phenyl]butyl]carbamate is sourced from PubChem (CID 169110094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).