6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one

C33H50N2O4 — CID 19982061

IUPAC6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one
SMILESCCCCCCCCCCCC1Oc2ccc(OC)cc2C(=O)N1CCCN(C)CCc1cccc(OC)c1
InChIInChI=1S/C33H50N2O4/c1-5-6-7-8-9-10-11-12-13-18-32-35(33(36)30-26-29(38-4)19-20-31(30)39-32)23-15-22-34(2)24-21-27-16-14-17-28(25-27)37-3/h14,16-17,19-20,25-26,32H,5-13,15,18,21-24H2,1-4H3
InChIKeyITUAQRSXCOFWTL-UHFFFAOYSA-N
MW538.77 g/mol
LogP7.35
Rot. Bonds19

About 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one

6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one (PubChem CID 19982061) has the molecular formula C33H50N2O4 and a molecular weight of 538.77 g/mol. Its IUPAC name is 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one
PubChem CID19982061
Molecular FormulaC33H50N2O4
Molecular Weight538.77 g/mol
Exact Mass538.38
IUPAC Name6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one
SMILESCCCCCCCCCCCC1Oc2ccc(OC)cc2C(=O)N1CCCN(C)CCc1cccc(OC)c1
InChIInChI=1S/C33H50N2O4/c1-5-6-7-8-9-10-11-12-13-18-32-35(33(36)30-26-29(38-4)19-20-31(30)39-32)23-15-22-34(2)24-21-27-16-14-17-28(25-27)37-3/h14,16-17,19-20,25-26,32H,5-13,15,18,21-24H2,1-4H3
InChIKeyITUAQRSXCOFWTL-UHFFFAOYSA-N
XLogP7.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.77
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 115207956

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one?
The IUPAC name of 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one (CID 19982061) is 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one is CCCCCCCCCCCC1Oc2ccc(OC)cc2C(=O)N1CCCN(C)CCc1cccc(OC)c1.
What is the InChIKey of 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one?
The InChIKey is ITUAQRSXCOFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O4/c1-5-6-7-8-9-10-11-12-13-18-32-35(33(36)30-26-29(38-4)19-20-31(30)39-32)23-15-22-34(2)24-21-27-16-14-17-28(25-27)37-3/h14,16-17,19-20,25-26,32H,5-13,15,18,21-24H2,1-4H3.
What are the key properties of 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one?
6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one has a molecular weight of 538.77 g/mol, XLogP of 7.35, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 19982061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).