1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine

C26H28N2O3 — CID 142286396

IUPAC1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine
SMILESC=C(NCc1ccc(C)cc1)c1ccc2c(c1)OCCN2c1cc(OC)ccc1OC
InChIInChI=1S/C26H28N2O3/c1-18-5-7-20(8-6-18)17-27-19(2)21-9-11-23-26(15-21)31-14-13-28(23)24-16-22(29-3)10-12-25(24)30-4/h5-12,15-16,27H,2,13-14,17H2,1,3-4H3
InChIKeyBGRVQEROXMVKCQ-UHFFFAOYSA-N
MW416.52 g/mol
LogP5.30
Rot. Bonds7

About 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine

1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine (PubChem CID 142286396) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine.

Molecular Properties

Compound Name1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine
PubChem CID142286396
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine
SMILESC=C(NCc1ccc(C)cc1)c1ccc2c(c1)OCCN2c1cc(OC)ccc1OC
InChIInChI=1S/C26H28N2O3/c1-18-5-7-20(8-6-18)17-27-19(2)21-9-11-23-26(15-21)31-14-13-28(23)24-16-22(29-3)10-12-25(24)30-4/h5-12,15-16,27H,2,13-14,17H2,1,3-4H3
InChIKeyBGRVQEROXMVKCQ-UHFFFAOYSA-N
XLogP5.30
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine with MolForge

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Related Compounds

N-[(4-aminosulfanylphenyl)methyl]-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253915
4-(3,4-dimethoxyphenyl)-N-[(4-methylsulfanylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253858
7-methoxy-4-[4-[(sulfinatoamino)methyl]phenyl]-2,3-dihydro-1,4-benzoxazine
CID 155099995
N'-(2,5-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2272409
1-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 51149994
1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 17191897
4-[[[1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108788320
(3R)-1-(2-methoxy-5-methylphenyl)-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9455442
4-(4-methylnaphthalen-1-yl)-N-[(4-methylsulfinylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 134253925
1-(2,5-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 46048576
1-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)ethenyl]hydrazine
CID 166825071
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9396752

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine?
The IUPAC name of 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine (CID 142286396) is 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine.
What is the SMILES notation for 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine?
The canonical SMILES for 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine is C=C(NCc1ccc(C)cc1)c1ccc2c(c1)OCCN2c1cc(OC)ccc1OC.
What is the InChIKey of 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine?
The InChIKey is BGRVQEROXMVKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-18-5-7-20(8-6-18)17-27-19(2)21-9-11-23-26(15-21)31-14-13-28(23)24-16-22(29-3)10-12-25(24)30-4/h5-12,15-16,27H,2,13-14,17H2,1,3-4H3.
What are the key properties of 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine?
1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine has a molecular weight of 416.52 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzoxazin-7-yl]-N-[(4-methylphenyl)methyl]ethenamine is sourced from PubChem (CID 142286396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).