tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate

C15H24N4O5 — CID 141477744

IUPACtert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1nc(N(C)CCN(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)18(5)10-9-17(4)12-8-7-11(19(21)22)13(16-12)23-6/h7-8H,9-10H2,1-6H3
InChIKeyJFXCBQZRLOCAGS-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.30
Rot. Bonds6

About tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate (PubChem CID 141477744) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
PubChem CID141477744
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Nametert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate
SMILESCOc1nc(N(C)CCN(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)18(5)10-9-17(4)12-8-7-11(19(21)22)13(16-12)23-6/h7-8H,9-10H2,1-6H3
InChIKeyJFXCBQZRLOCAGS-UHFFFAOYSA-N
XLogP2.30
TPSA98.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate (CID 141477744) is tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate is COc1nc(N(C)CCN(C)C(=O)OC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate?
The InChIKey is JFXCBQZRLOCAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O5/c1-15(2,3)24-14(20)18(5)10-9-17(4)12-8-7-11(19(21)22)13(16-12)23-6/h7-8H,9-10H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate has a molecular weight of 340.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-methoxy-5-nitro-2-pyridinyl)-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 141477744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).