methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate

C20H27NO4 — CID 158612790

IUPACmethyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
SMILESCCN(c1cc(C2CC2C=O)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C20H27NO4/c1-4-21(16-5-7-25-8-6-16)19-11-14(18-10-15(18)12-22)9-17(13(19)2)20(23)24-3/h9,11-12,15-16,18H,4-8,10H2,1-3H3
InChIKeyJNGABAUVJSZZQD-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.09
Rot. Bonds6

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

methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate (PubChem CID 158612790) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
PubChem CID158612790
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Namemethyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
SMILESCCN(c1cc(C2CC2C=O)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C20H27NO4/c1-4-21(16-5-7-25-8-6-16)19-11-14(18-10-15(18)12-22)9-17(13(19)2)20(23)24-3/h9,11-12,15-16,18H,4-8,10H2,1-3H3
InChIKeyJNGABAUVJSZZQD-UHFFFAOYSA-N
XLogP3.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

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-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]benzoate
CID 157479889
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
CID 145379558
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
ethyl 5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 90273001
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
5-cyano-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoic acid
CID 156784024
1-[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]ethanone
CID 129108651
methyl 5-bromo-3-[ethyl-(1-methylpiperidin-4-yl)amino]-2-methylbenzoate
CID 155147213
methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 175997171
5-chloro-3-[ethyl(oxan-4-yl)amino]-N-(1H-imidazol-5-ylmethyl)-2-methylbenzamide
CID 86275883
5-chloro-3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methylimidazol-4-yl)methyl]benzamide
CID 86288041

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate?
The IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate (CID 158612790) is methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate is CCN(c1cc(C2CC2C=O)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate?
The InChIKey is JNGABAUVJSZZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c1-4-21(16-5-7-25-8-6-16)19-11-14(18-10-15(18)12-22)9-17(13(19)2)20(23)24-3/h9,11-12,15-16,18H,4-8,10H2,1-3H3.
What are the key properties of methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate?
methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate has a molecular weight of 345.44 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate is sourced from PubChem (CID 158612790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).