3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one

C30H36N2O6 — CID 15650827

IUPAC3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3OC2c2ccccc2)cc1OC
InChIInChI=1S/C30H36N2O6/c1-31(17-14-21-12-13-24(34-2)26(18-21)35-3)15-9-16-32-29(33)23-19-27(36-4)28(37-5)20-25(23)38-30(32)22-10-7-6-8-11-22/h6-8,10-13,18-20,30H,9,14-17H2,1-5H3
InChIKeyQBQWIBHJZQZUHA-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.82
Rot. Bonds12

About 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one

3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one (PubChem CID 15650827) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
PubChem CID15650827
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Name3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3OC2c2ccccc2)cc1OC
InChIInChI=1S/C30H36N2O6/c1-31(17-14-21-12-13-24(34-2)26(18-21)35-3)15-9-16-32-29(33)23-19-27(36-4)28(37-5)20-25(23)38-30(32)22-10-7-6-8-11-22/h6-8,10-13,18-20,30H,9,14-17H2,1-5H3
InChIKeyQBQWIBHJZQZUHA-UHFFFAOYSA-N
XLogP4.82
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one
CID 19982067
6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride
CID 19982066
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
CID 22750118
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-N',N'-diphenylpropane-1,3-diamine
CID 54241094
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]isoindole-1,3-dione
CID 18151772
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one
CID 19982061
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
2-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butoxy]phenyl]-4-phenyl-4H-1,2-benzothiazin-3-one;hydrochloride
CID 23317460

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one?
The IUPAC name of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one (CID 15650827) is 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one.
What is the SMILES notation for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one?
The canonical SMILES for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one is COc1ccc(CCN(C)CCCN2C(=O)c3cc(OC)c(OC)cc3OC2c2ccccc2)cc1OC.
What is the InChIKey of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one?
The InChIKey is QBQWIBHJZQZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-31(17-14-21-12-13-24(34-2)26(18-21)35-3)15-9-16-32-29(33)23-19-27(36-4)28(37-5)20-25(23)38-30(32)22-10-7-6-8-11-22/h6-8,10-13,18-20,30H,9,14-17H2,1-5H3.
What are the key properties of 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one?
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one has a molecular weight of 520.63 g/mol, XLogP of 4.82, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one is sourced from PubChem (CID 15650827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).