tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate

C23H29N5O5 — CID 118684064

IUPACtert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1[nH]nc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C23H29N5O5/c1-23(2,3)33-22(29)27(5)13-12-26(4)15-21-19-14-18(10-11-20(19)24-25-21)32-17-8-6-16(7-9-17)28(30)31/h6-11,14H,12-13,15H2,1-5H3,(H,24,25)
InChIKeyJCCYGOQLRAUCML-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.56
Rot. Bonds8

About tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate

tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate (PubChem CID 118684064) has the molecular formula C23H29N5O5 and a molecular weight of 455.52 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate
PubChem CID118684064
Molecular FormulaC23H29N5O5
Molecular Weight455.52 g/mol
Exact Mass455.22
IUPAC Nametert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate
SMILESCN(CCN(C)C(=O)OC(C)(C)C)Cc1[nH]nc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C23H29N5O5/c1-23(2,3)33-22(29)27(5)13-12-26(4)15-21-19-14-18(10-11-20(19)24-25-21)32-17-8-6-16(7-9-17)28(30)31/h6-11,14H,12-13,15H2,1-5H3,(H,24,25)
InChIKeyJCCYGOQLRAUCML-UHFFFAOYSA-N
XLogP4.56
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.56
H-Bond Donors ≤ 51
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-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate (CID 118684064) is tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate is CN(CCN(C)C(=O)OC(C)(C)C)Cc1[nH]nc2ccc(Oc3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate?
The InChIKey is JCCYGOQLRAUCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O5/c1-23(2,3)33-22(29)27(5)13-12-26(4)15-21-19-14-18(10-11-20(19)24-25-21)32-17-8-6-16(7-9-17)28(30)31/h6-11,14H,12-13,15H2,1-5H3,(H,24,25).
What are the key properties of tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate?
tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate has a molecular weight of 455.52 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[methyl-[[5-(4-nitrophenoxy)-2H-indazol-3-yl]methyl]amino]ethyl]carbamate is sourced from PubChem (CID 118684064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).