4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

C26H28N2O4 — CID 20956123

IUPAC4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc1OC
InChIInChI=1S/C26H28N2O4/c1-18-17-32-23-12-10-21(14-22(23)28(18)16-19-7-5-4-6-8-19)26(29)27-15-20-9-11-24(30-2)25(13-20)31-3/h4-14,18H,15-17H2,1-3H3,(H,27,29)
InChIKeyBWJOTLUXNLPNTR-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.42
Rot. Bonds7

About 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide

4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (PubChem CID 20956123) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
PubChem CID20956123
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc1OC
InChIInChI=1S/C26H28N2O4/c1-18-17-32-23-12-10-21(14-22(23)28(18)16-19-7-5-4-6-8-19)26(29)27-15-20-9-11-24(30-2)25(13-20)31-3/h4-14,18H,15-17H2,1-3H3,(H,27,29)
InChIKeyBWJOTLUXNLPNTR-UHFFFAOYSA-N
XLogP4.42
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide (CID 20956123) is 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is COc1ccc(CNC(=O)c2ccc3c(c2)N(Cc2ccccc2)C(C)CO3)cc1OC.
What is the InChIKey of 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
The InChIKey is BWJOTLUXNLPNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-18-17-32-23-12-10-21(14-22(23)28(18)16-19-7-5-4-6-8-19)26(29)27-15-20-9-11-24(30-2)25(13-20)31-3/h4-14,18H,15-17H2,1-3H3,(H,27,29).
What are the key properties of 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide?
4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide has a molecular weight of 432.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 20956123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).