tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate

C17H28N2O4 — CID 103821818

IUPACtert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
SMILESCOCCOc1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19-11-5-10-18-14-6-8-15(9-7-14)22-13-12-21-4/h6-9,18H,5,10-13H2,1-4H3,(H,19,20)
InChIKeySGNVJCAYHJCZPL-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.04
Rot. Bonds9

About tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate

tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate (PubChem CID 103821818) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
PubChem CID103821818
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
SMILESCOCCOc1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19-11-5-10-18-14-6-8-15(9-7-14)22-13-12-21-4/h6-9,18H,5,10-13H2,1-4H3,(H,19,20)
InChIKeySGNVJCAYHJCZPL-UHFFFAOYSA-N
XLogP3.04
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[3-[4-(2-methoxyethoxy)phenyl]prop-2-enyl]carbamate
CID 169468047
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850
tert-butyl N-[3-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]propyl]carbamate
CID 167437352

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate (CID 103821818) is tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate is COCCOc1ccc(NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate?
The InChIKey is SGNVJCAYHJCZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19-11-5-10-18-14-6-8-15(9-7-14)22-13-12-21-4/h6-9,18H,5,10-13H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate?
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate has a molecular weight of 324.42 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate is sourced from PubChem (CID 103821818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).