methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

C24H30N2O3 — CID 155165037

IUPACmethyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C24H30N2O3/c1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3
InChIKeyNCWOZGVSZDYRQL-UHFFFAOYSA-N
MW394.52 g/mol
LogP4.31
Rot. Bonds5

About methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate

methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (PubChem CID 155165037) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
PubChem CID155165037
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Namemethyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
SMILESCCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C24H30N2O3/c1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3
InChIKeyNCWOZGVSZDYRQL-UHFFFAOYSA-N
XLogP4.31
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate with MolForge

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Related Compounds

methyl 5-(5-amino-1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoate;methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[5-(oxan-4-ylamino)-1,3-dihydroisoindol-2-yl]benzoate
CID 165090520
methyl 5-(1-tert-butylazetidin-3-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 70874080
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzamide;3-[ethyl(oxan-4-yl)amino]-5-[5-[ethyl(oxan-4-yl)amino]-1,3-dihydroisoindol-2-yl]-2-methylbenzoic acid
CID 165026099
methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 175997171
CID 164974180
CID 164974180
methyl 3-[ethyl-(1-propan-2-ylpiperidin-4-yl)amino]-2-methyl-5-(trifluoromethyl)benzoate
CID 70873916

Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate (CID 155165037) is methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is CCN(c1cc(N2Cc3ccccc3C2)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
The InChIKey is NCWOZGVSZDYRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-4-26(20-9-11-29-12-10-20)23-14-21(13-22(17(23)2)24(27)28-3)25-15-18-7-5-6-8-19(18)16-25/h5-8,13-14,20H,4,9-12,15-16H2,1-3H3.
What are the key properties of methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate?
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate has a molecular weight of 394.52 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate is sourced from PubChem (CID 155165037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).