[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

C19H27NO4 — CID 20804242

IUPAC[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
SMILESCCOC1c2cc(NC)ccc2OC(C)(C)C1OC(=O)C=C(C)C
InChIInChI=1S/C19H27NO4/c1-7-22-17-14-11-13(20-6)8-9-15(14)24-19(4,5)18(17)23-16(21)10-12(2)3/h8-11,17-18,20H,7H2,1-6H3
InChIKeyMIZGJBMJQMNYAS-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.85
Rot. Bonds5

About [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate

[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (PubChem CID 20804242) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
PubChem CID20804242
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
SMILESCCOC1c2cc(NC)ccc2OC(C)(C)C1OC(=O)C=C(C)C
InChIInChI=1S/C19H27NO4/c1-7-22-17-14-11-13(20-6)8-9-15(14)24-19(4,5)18(17)23-16(21)10-12(2)3/h8-11,17-18,20H,7H2,1-6H3
InChIKeyMIZGJBMJQMNYAS-UHFFFAOYSA-N
XLogP3.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-butoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804168
4-ethoxy-3-[(4-fluorophenyl)methoxy]-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20804275
[4-ethoxy-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804304
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921
[4-ethoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804259
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[4-ethoxy-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] thiophene-2-carboxylate
CID 20804293
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804444
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
CID 20804440

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The IUPAC name of [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate (CID 20804242) is [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate.
What is the SMILES notation for [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The canonical SMILES for [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is CCOC1c2cc(NC)ccc2OC(C)(C)C1OC(=O)C=C(C)C.
What is the InChIKey of [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
The InChIKey is MIZGJBMJQMNYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-7-22-17-14-11-13(20-6)8-9-15(14)24-19(4,5)18(17)23-16(21)10-12(2)3/h8-11,17-18,20H,7H2,1-6H3.
What are the key properties of [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate?
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate has a molecular weight of 333.43 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate is sourced from PubChem (CID 20804242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).