tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate

C21H25N3O4 — CID 90149641

IUPACtert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)c1ccc2c(=O)c3ccc(N)cc3oc2c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-9-10-24(4)14-6-8-16-18(12-14)27-17-11-13(22)5-7-15(17)19(16)25/h5-8,11-12H,9-10,22H2,1-4H3,(H,23,26)
InChIKeyQLHMYBZRUPYJFE-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate

tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate (PubChem CID 90149641) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate
PubChem CID90149641
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nametert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate
SMILESCN(CCNC(=O)OC(C)(C)C)c1ccc2c(=O)c3ccc(N)cc3oc2c1
InChIInChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-9-10-24(4)14-6-8-16-18(12-14)27-17-11-13(22)5-7-15(17)19(16)25/h5-8,11-12H,9-10,22H2,1-4H3,(H,23,26)
InChIKeyQLHMYBZRUPYJFE-UHFFFAOYSA-N
XLogP3.49
TPSA97.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[4-(3-aminophenyl)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate (CID 90149641) is tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate is CN(CCNC(=O)OC(C)(C)C)c1ccc2c(=O)c3ccc(N)cc3oc2c1.
What is the InChIKey of tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate?
The InChIKey is QLHMYBZRUPYJFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-21(2,3)28-20(26)23-9-10-24(4)14-6-8-16-18(12-14)27-17-11-13(22)5-7-15(17)19(16)25/h5-8,11-12H,9-10,22H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate?
tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate has a molecular weight of 383.45 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-amino-9-oxoxanthen-3-yl)-methylamino]ethyl]carbamate is sourced from PubChem (CID 90149641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).