tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate

C18H30N2O3 — CID 107243401

IUPACtert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate
SMILESCCCC(C)NCCOc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-6-7-14(2)19-12-13-22-16-10-8-15(9-11-16)20-17(21)23-18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,20,21)
InChIKeyXKXSMLFNXCQZMJ-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.19
Rot. Bonds8

About tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate

tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate (PubChem CID 107243401) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate
PubChem CID107243401
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Nametert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate
SMILESCCCC(C)NCCOc1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H30N2O3/c1-6-7-14(2)19-12-13-22-16-10-8-15(9-11-16)20-17(21)23-18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,20,21)
InChIKeyXKXSMLFNXCQZMJ-UHFFFAOYSA-N
XLogP4.19
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.19
H-Bond Donors ≤ 52
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-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[4-[2-(2-methylpropylamino)ethoxy]phenyl]carbamate
CID 107243419
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-[4-[2-[4-(1-propoxyethyl)phenoxy]ethyl]phenyl]carbamate
CID 173230831
tert-butyl N-[2-[3-(pentan-2-ylamino)phenoxy]ethyl]carbamate
CID 107244753
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646798
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
CID 107243418

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate (CID 107243401) is tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate is CCCC(C)NCCOc1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate?
The InChIKey is XKXSMLFNXCQZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c1-6-7-14(2)19-12-13-22-16-10-8-15(9-11-16)20-17(21)23-18(3,4)5/h8-11,14,19H,6-7,12-13H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate?
tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate is sourced from PubChem (CID 107243401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).