2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate

C20H26N4O4 — CID 123732895

IUPAC2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate
SMILESCOc1ccc(Cn2nnc3c2C2(CCC3NC(=O)OCC(C)C)CO2)cc1
InChIInChI=1S/C20H26N4O4/c1-13(2)11-27-19(25)21-16-8-9-20(12-28-20)18-17(16)22-23-24(18)10-14-4-6-15(26-3)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H,21,25)
InChIKeyMEQODFHAZHSQDY-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.78
Rot. Bonds6

About 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate

2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate (PubChem CID 123732895) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate
PubChem CID123732895
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate
SMILESCOc1ccc(Cn2nnc3c2C2(CCC3NC(=O)OCC(C)C)CO2)cc1
InChIInChI=1S/C20H26N4O4/c1-13(2)11-27-19(25)21-16-8-9-20(12-28-20)18-17(16)22-23-24(18)10-14-4-6-15(26-3)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H,21,25)
InChIKeyMEQODFHAZHSQDY-UHFFFAOYSA-N
XLogP2.78
TPSA90.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate (CID 123732895) is 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate is COc1ccc(Cn2nnc3c2C2(CCC3NC(=O)OCC(C)C)CO2)cc1.
What is the InChIKey of 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate?
The InChIKey is MEQODFHAZHSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-13(2)11-27-19(25)21-16-8-9-20(12-28-20)18-17(16)22-23-24(18)10-14-4-6-15(26-3)7-5-14/h4-7,13,16H,8-12H2,1-3H3,(H,21,25).
What are the key properties of 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate?
2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate has a molecular weight of 386.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[1-[(4-methoxyphenyl)methyl]spiro[5,6-dihydro-4H-benzotriazole-7,2'-oxirane]-4-yl]carbamate is sourced from PubChem (CID 123732895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).