6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride

C23H30Cl2N2O4 — CID 19982066

IUPAC6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(Cl)ccc3OC2C)cc1OC.Cl
InChIInChI=1S/C23H29ClN2O4.ClH/c1-16-26(23(27)19-15-18(24)7-9-20(19)30-16)12-5-11-25(2)13-10-17-6-8-21(28-3)22(14-17)29-4;/h6-9,14-16H,5,10-13H2,1-4H3;1H
InChIKeyALJRDUFAVQHWCS-UHFFFAOYSA-N
MW469.41 g/mol
LogP4.52
Rot. Bonds9

About 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride

6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride (PubChem CID 19982066) has the molecular formula C23H30Cl2N2O4 and a molecular weight of 469.41 g/mol. Its IUPAC name is 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride.

Molecular Properties

Compound Name6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride
PubChem CID19982066
Molecular FormulaC23H30Cl2N2O4
Molecular Weight469.41 g/mol
Exact Mass468.16
IUPAC Name6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride
SMILESCOc1ccc(CCN(C)CCCN2C(=O)c3cc(Cl)ccc3OC2C)cc1OC.Cl
InChIInChI=1S/C23H29ClN2O4.ClH/c1-16-26(23(27)19-15-18(24)7-9-20(19)30-16)12-5-11-25(2)13-10-17-6-8-21(28-3)22(14-17)29-4;/h6-9,14-16H,5,10-13H2,1-4H3;1H
InChIKeyALJRDUFAVQHWCS-UHFFFAOYSA-N
XLogP4.52
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-6,7-dimethoxy-2-phenyl-2H-1,3-benzoxazin-4-one
CID 15650827
2-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-3-hydroxy-6,7-dimethoxy-4,4-dimethyl-3H-isoquinolin-1-one
CID 22750118
6-methoxy-3-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]-2-undecyl-2H-1,3-benzoxazin-4-one
CID 19982061
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338
(3aR,7aR)-2-[[2-(3,4-dimethoxyphenyl)ethyl-methylamino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6363602
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-7,8-dimethyl-2,5-dihydro-1H-3-benzazepin-4-one;dihydrochloride
CID 13316677
3-[3-[2-(4-chlorophenyl)ethyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 45264256
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
2-(3,4-dimethoxyphenyl)-N-ethyl-N-methylethanamine
CID 18789952

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride?
The IUPAC name of 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride (CID 19982066) is 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride.
What is the SMILES notation for 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride?
The canonical SMILES for 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride is COc1ccc(CCN(C)CCCN2C(=O)c3cc(Cl)ccc3OC2C)cc1OC.Cl.
What is the InChIKey of 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride?
The InChIKey is ALJRDUFAVQHWCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O4.ClH/c1-16-26(23(27)19-15-18(24)7-9-20(19)30-16)12-5-11-25(2)13-10-17-6-8-21(28-3)22(14-17)29-4;/h6-9,14-16H,5,10-13H2,1-4H3;1H.
What are the key properties of 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride?
6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride has a molecular weight of 469.41 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-2-methyl-2H-1,3-benzoxazin-4-one;hydrochloride is sourced from PubChem (CID 19982066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).