methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

C25H27N3O3 — CID 135261121

IUPACmethyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C)cc2)CCO3)cc1
InChIInChI=1S/C25H27N3O3/c1-17-4-6-19(7-5-17)16-28-14-15-31-22-12-13-26-24(23(22)28)27-18(2)20-8-10-21(11-9-20)25(29)30-3/h4-13,18H,14-16H2,1-3H3,(H,26,27)
InChIKeyMQYUTBFKKNNGEB-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.75
Rot. Bonds6

About methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate

methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (PubChem CID 135261121) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
PubChem CID135261121
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
SMILESCOC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C)cc2)CCO3)cc1
InChIInChI=1S/C25H27N3O3/c1-17-4-6-19(7-5-17)16-28-14-15-31-22-12-13-26-24(23(22)28)27-18(2)20-8-10-21(11-9-20)25(29)30-3/h4-13,18H,14-16H2,1-3H3,(H,26,27)
InChIKeyMQYUTBFKKNNGEB-UHFFFAOYSA-N
XLogP4.75
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[(1S)-1-[[4-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 126498255
methyl 4-[1-[[4-(naphthalen-2-ylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261214
4-[(1S)-1-[[4-[(4-phenylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498240
methyl 4-[1-[[4-(cyclohexylmethyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate
CID 135261142
4-[(3-fluorophenyl)methyl]-N-[1-(4-methylphenyl)ethyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146274015
4-[(1S)-1-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoic acid
CID 126498375
benzyl 3-[4-[1-[[4-[[4-(1,1-difluoroethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]phenyl]-3-oxopropanimidate
CID 146274011
N-[1-(4-methylperoxyphenyl)ethyl]-4-[[3-(trifluoromethyl)phenyl]methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-amine
CID 146273969
methyl 4-[(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]benzoate
CID 82345508
2-benzyl-4-[1-[4-(4-methylphenoxy)phenyl]ethylamino]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 134177155
methyl 4-[(1S)-1-[[1-[(4-hydroxyphenyl)methyl]-6-methyl-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 157437785
methyl 4-[1-[[6-(trifluoromethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3-dihydroimidazo[2,1-e]pyrazole-7-carbonyl]amino]ethyl]benzoate
CID 175161488

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The IUPAC name of methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate (CID 135261121) is methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is COC(=O)c1ccc(C(C)Nc2nccc3c2N(Cc2ccc(C)cc2)CCO3)cc1.
What is the InChIKey of methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
The InChIKey is MQYUTBFKKNNGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-4-6-19(7-5-17)16-28-14-15-31-22-12-13-26-24(23(22)28)27-18(2)20-8-10-21(11-9-20)25(29)30-3/h4-13,18H,14-16H2,1-3H3,(H,26,27).
What are the key properties of methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate?
methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate has a molecular weight of 417.51 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[[4-[(4-methylphenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]amino]ethyl]benzoate is sourced from PubChem (CID 135261121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).