[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate

C20H31NO4 — CID 20804613

IUPAC[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCCNc1ccc2c(c1)C(OC)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C20H31NO4/c1-8-21-13-9-10-15-14(11-13)17(23-7)18(20(5,6)25-15)24-16(22)12-19(2,3)4/h9-11,17-18,21H,8,12H2,1-7H3
InChIKeyOFFMKEWJPMXYEI-UHFFFAOYSA-N
MW349.47 g/mol
LogP4.32
Rot. Bonds5

About [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate

[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (PubChem CID 20804613) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
PubChem CID20804613
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCCNc1ccc2c(c1)C(OC)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C20H31NO4/c1-8-21-13-9-10-15-14(11-13)17(23-7)18(20(5,6)25-15)24-16(22)12-19(2,3)4/h9-11,17-18,21H,8,12H2,1-7H3
InChIKeyOFFMKEWJPMXYEI-UHFFFAOYSA-N
XLogP4.32
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-ethoxy-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804304
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804593
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599
[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
[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
CID 20803871
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] acetate
CID 20804299
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
N-[(3-fluorophenyl)methyl]-3,4-dimethoxy-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804679

Frequently Asked Questions

What is the IUPAC name of [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (CID 20804613) is [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is CCNc1ccc2c(c1)C(OC)C(OC(=O)CC(C)(C)C)C(C)(C)O2.
What is the InChIKey of [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The InChIKey is OFFMKEWJPMXYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c1-8-21-13-9-10-15-14(11-13)17(23-7)18(20(5,6)25-15)24-16(22)12-19(2,3)4/h9-11,17-18,21H,8,12H2,1-7H3.
What are the key properties of [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate has a molecular weight of 349.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 20804613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).