(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

C20H24N2O3 — CID 89402195

IUPAC(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(O)c1)CN2
InChIInChI=1S/C20H24N2O3/c1-12-5-8-15-17(9-12)25-18(11-21-15)19(24)22-13-6-7-14(16(23)10-13)20(2,3)4/h5-10,18,21,23H,11H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyNDCRZPBGZVDNDQ-GOSISDBHSA-N
MW340.42 g/mol
LogP3.81
Rot. Bonds2

About (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (PubChem CID 89402195) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
PubChem CID89402195
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
SMILESCc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(O)c1)CN2
InChIInChI=1S/C20H24N2O3/c1-12-5-8-15-17(9-12)25-18(11-21-15)19(24)22-13-6-7-14(16(23)10-13)20(2,3)4/h5-10,18,21,23H,11H2,1-4H3,(H,22,24)/t18-/m1/s1
InChIKeyNDCRZPBGZVDNDQ-GOSISDBHSA-N
XLogP3.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide (CID 89402195) is (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)O[C@@H](C(=O)Nc1ccc(C(C)(C)C)c(O)c1)CN2.
What is the InChIKey of (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
The InChIKey is NDCRZPBGZVDNDQ-GOSISDBHSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-5-8-15-17(9-12)25-18(11-21-15)19(24)22-13-6-7-14(16(23)10-13)20(2,3)4/h5-10,18,21,23H,11H2,1-4H3,(H,22,24)/t18-/m1/s1.
What are the key properties of (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide?
(2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide has a molecular weight of 340.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-tert-butyl-3-hydroxyphenyl)-7-methyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 89402195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).