(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C20H31N3O4 — CID 95554372

IUPAC(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N(C)CCC(C)(C)O)CO2
InChIInChI=1S/C20H31N3O4/c1-20(2,26)9-10-22(5)18(24)12-15-13-27-17-8-7-14(19(25)21(3)4)11-16(17)23(15)6/h7-8,11,15,26H,9-10,12-13H2,1-6H3/t15-/m1/s1
InChIKeyPGECVPGYRVLEBH-OAHLLOKOSA-N
MW377.49 g/mol
LogP1.60
Rot. Bonds6

About (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 95554372) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID95554372
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N(C)CCC(C)(C)O)CO2
InChIInChI=1S/C20H31N3O4/c1-20(2,26)9-10-22(5)18(24)12-15-13-27-17-8-7-14(19(25)21(3)4)11-16(17)23(15)6/h7-8,11,15,26H,9-10,12-13H2,1-6H3/t15-/m1/s1
InChIKeyPGECVPGYRVLEBH-OAHLLOKOSA-N
XLogP1.60
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 95554372) is (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is CN(C)C(=O)c1ccc2c(c1)N(C)[C@H](CC(=O)N(C)CCC(C)(C)O)CO2.
What is the InChIKey of (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is PGECVPGYRVLEBH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-20(2,26)9-10-22(5)18(24)12-15-13-27-17-8-7-14(19(25)21(3)4)11-16(17)23(15)6/h7-8,11,15,26H,9-10,12-13H2,1-6H3/t15-/m1/s1.
What are the key properties of (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
(3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[(3-hydroxy-3-methylbutyl)-methylamino]-2-oxoethyl]-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 95554372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).