methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate

C25H32N2O4 — CID 70872605

IUPACmethyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(NC2CCOCC2)c1C
InChIInChI=1S/C25H32N2O4/c1-18-23(25(28)29-2)15-21(16-24(18)26-22-7-11-30-12-8-22)20-5-3-19(4-6-20)17-27-9-13-31-14-10-27/h3-6,15-16,22,26H,7-14,17H2,1-2H3
InChIKeyYOKDDRWABFTKGH-UHFFFAOYSA-N
MW424.54 g/mol
LogP3.87
Rot. Bonds6

About methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate

methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate (PubChem CID 70872605) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
PubChem CID70872605
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Namemethyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate
SMILESCOC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(NC2CCOCC2)c1C
InChIInChI=1S/C25H32N2O4/c1-18-23(25(28)29-2)15-21(16-24(18)26-22-7-11-30-12-8-22)20-5-3-19(4-6-20)17-27-9-13-31-14-10-27/h3-6,15-16,22,26H,7-14,17H2,1-2H3
InChIKeyYOKDDRWABFTKGH-UHFFFAOYSA-N
XLogP3.87
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline
CID 142367265
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 2-(hydroxymethyl)-4-(morpholin-4-ylmethyl)benzoate
CID 58137671
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-3-(oxan-4-ylamino)benzoate
CID 157479888
N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 142367264
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
methyl 2-[[1-cyano-3-(1H-indol-3-yl)propyl]amino]-5-[4-(morpholin-4-ylmethyl)phenyl]benzoate
CID 177001755
methyl 5-bromo-3-(cyclopentylamino)-2-methylbenzoate
CID 70872494
2-methyl-N-(1-methylpiperidin-4-yl)-5-(morpholin-4-ylmethyl)benzamide
CID 70846032

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate?
The IUPAC name of methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate (CID 70872605) is methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate.
What is the SMILES notation for methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate?
The canonical SMILES for methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate is COC(=O)c1cc(-c2ccc(CN3CCOCC3)cc2)cc(NC2CCOCC2)c1C.
What is the InChIKey of methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate?
The InChIKey is YOKDDRWABFTKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-18-23(25(28)29-2)15-21(16-24(18)26-22-7-11-30-12-8-22)20-5-3-19(4-6-20)17-27-9-13-31-14-10-27/h3-6,15-16,22,26H,7-14,17H2,1-2H3.
What are the key properties of methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate?
methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate has a molecular weight of 424.54 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]-3-(oxan-4-ylamino)benzoate is sourced from PubChem (CID 70872605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).