methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate

C24H29NO4 — CID 145379558

IUPACmethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
SMILESCCN(c1cc(-c2ccc(C3CO3)cc2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C24H29NO4/c1-4-25(20-9-11-28-12-10-20)22-14-19(13-21(16(22)2)24(26)27-3)17-5-7-18(8-6-17)23-15-29-23/h5-8,13-14,20,23H,4,9-12,15H2,1-3H3
InChIKeyLMKWEZAECBUADP-UHFFFAOYSA-N
MW395.50 g/mol
LogP4.53
Rot. Bonds6

About methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate

methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate (PubChem CID 145379558) has the molecular formula C24H29NO4 and a molecular weight of 395.50 g/mol. Its IUPAC name is methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
PubChem CID145379558
Molecular FormulaC24H29NO4
Molecular Weight395.50 g/mol
Exact Mass395.21
IUPAC Namemethyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate
SMILESCCN(c1cc(-c2ccc(C3CO3)cc2)cc(C(=O)OC)c1C)C1CCOCC1
InChIInChI=1S/C24H29NO4/c1-4-25(20-9-11-28-12-10-20)22-14-19(13-21(16(22)2)24(26)27-3)17-5-7-18(8-6-17)23-15-29-23/h5-8,13-14,20,23H,4,9-12,15H2,1-3H3
InChIKeyLMKWEZAECBUADP-UHFFFAOYSA-N
XLogP4.53
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[ethyl(oxan-4-yl)amino]-5-(2-formylcyclopropyl)-2-methylbenzoate
CID 158612790
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CID 70874080
methyl 5-(1,3-dihydroisoindol-2-yl)-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
CID 155165037
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
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-5-(4-ethylphenyl)-2-methylbenzamide
CID 70904687
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(4-methylphenyl)benzamide
CID 70872858
3-[ethyl(oxan-4-yl)amino]-5-[4-(2-methoxyethoxy)phenyl]-2-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 130276635
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(morpholin-2-ylmethyl)phenyl]benzoic acid
CID 175138234
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[3-(morpholine-4-carbonyl)cyclobutyl]oxybenzoate
CID 146351654
3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(4-piperidin-4-ylpiperazin-1-yl)phenyl]benzamide
CID 175906976
methyl 4-cyclobutyloxy-3-[ethyl(oxan-4-yl)amino]-2-methylbenzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate?
The IUPAC name of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate (CID 145379558) is methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate.
What is the SMILES notation for methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate?
The canonical SMILES for methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate is CCN(c1cc(-c2ccc(C3CO3)cc2)cc(C(=O)OC)c1C)C1CCOCC1.
What is the InChIKey of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate?
The InChIKey is LMKWEZAECBUADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO4/c1-4-25(20-9-11-28-12-10-20)22-14-19(13-21(16(22)2)24(26)27-3)17-5-7-18(8-6-17)23-15-29-23/h5-8,13-14,20,23H,4,9-12,15H2,1-3H3.
What are the key properties of methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate?
methyl 3-[ethyl(oxan-4-yl)amino]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate has a molecular weight of 395.50 g/mol, XLogP of 4.53, 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]-2-methyl-5-[4-(oxiran-2-yl)phenyl]benzoate is sourced from PubChem (CID 145379558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).