tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate

C18H29NO4 — CID 142731263

IUPACtert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
SMILESCCCCCCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-8-11-19(17(22)23-18(2,3)4)13-14-9-10-15(20)16(21)12-14/h9-10,12,20-21H,5-8,11,13H2,1-4H3
InChIKeyDFZOSIXJYQGJJG-UHFFFAOYSA-N
MW323.43 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate

tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate (PubChem CID 142731263) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
PubChem CID142731263
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate
SMILESCCCCCCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-5-6-7-8-11-19(17(22)23-18(2,3)4)13-14-9-10-15(20)16(21)12-14/h9-10,12,20-21H,5-8,11,13H2,1-4H3
InChIKeyDFZOSIXJYQGJJG-UHFFFAOYSA-N
XLogP4.42
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-ethylcarbamate
CID 142731266
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-butyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 70646195
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[(2-bromo-1-benzofuran-6-yl)methyl]-N-(2-butoxyethyl)carbamate
CID 177266938
tert-butyl N-[(3-aminophenyl)methyl]-N-[3-(3-aminophenyl)propyl]carbamate
CID 129253519
tert-butyl N-dodecyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 89457667
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate?
The IUPAC name of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate (CID 142731263) is tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate.
What is the SMILES notation for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate?
The canonical SMILES for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate is CCCCCCN(Cc1ccc(O)c(O)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate?
The InChIKey is DFZOSIXJYQGJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-6-7-8-11-19(17(22)23-18(2,3)4)13-14-9-10-15(20)16(21)12-14/h9-10,12,20-21H,5-8,11,13H2,1-4H3.
What are the key properties of tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate?
tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate has a molecular weight of 323.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3,4-dihydroxyphenyl)methyl]-N-hexylcarbamate is sourced from PubChem (CID 142731263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).