tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate

C20H34N2O5 — CID 139356835

IUPACtert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
SMILESCc1ccc(N(O)OCCCCCOCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H34N2O5/c1-17-9-11-18(12-10-17)22(24)26-16-7-5-6-14-25-15-8-13-21-19(23)27-20(2,3)4/h9-12,24H,5-8,13-16H2,1-4H3,(H,21,23)
InChIKeyBFIYYWXXCPLXNG-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.22
Rot. Bonds12

About tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate

tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate (PubChem CID 139356835) has the molecular formula C20H34N2O5 and a molecular weight of 382.50 g/mol. Its IUPAC name is tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
PubChem CID139356835
Molecular FormulaC20H34N2O5
Molecular Weight382.50 g/mol
Exact Mass382.25
IUPAC Nametert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
SMILESCc1ccc(N(O)OCCCCCOCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H34N2O5/c1-17-9-11-18(12-10-17)22(24)26-16-7-5-6-14-25-15-8-13-21-19(23)27-20(2,3)4/h9-12,24H,5-8,13-16H2,1-4H3,(H,21,23)
InChIKeyBFIYYWXXCPLXNG-UHFFFAOYSA-N
XLogP4.22
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
CID 170193895
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[3-[5-(4-carbamoylphenoxy)pentoxy]propyl]carbamate
CID 144947801
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[3-(2-propoxyethoxy)propyl]carbamate
CID 161198588
tert-butyl N-[3-[3-(2-hydroxyethoxy)propoxy]propyl]carbamate
CID 170396361
tert-butyl N-[4-(2-methoxyethoxy)butyl]carbamate
CID 58725633
tert-butyl N-[3-(3-propoxypropoxy)propyl]carbamate
CID 170396360
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-[4-[4-(4-hydroxybutoxy)butoxy]butyl]carbamate;tert-butyl N-[4-(4-pentoxybutoxy)butyl]carbamate;4-methylbenzenesulfonyl chloride
CID 163452514
tert-butyl N-(3-ethoxypropyl)carbamate
CID 63787963

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate (CID 139356835) is tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate is Cc1ccc(N(O)OCCCCCOCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate?
The InChIKey is BFIYYWXXCPLXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O5/c1-17-9-11-18(12-10-17)22(24)26-16-7-5-6-14-25-15-8-13-21-19(23)27-20(2,3)4/h9-12,24H,5-8,13-16H2,1-4H3,(H,21,23).
What are the key properties of tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate?
tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate has a molecular weight of 382.50 g/mol, XLogP of 4.22, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate is sourced from PubChem (CID 139356835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).