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

C27H37NO4 — CID 20804593

IUPAC[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C27H37NO4/c1-7-28-20-13-14-22-21(17-20)24(30-16-15-19-11-9-8-10-12-19)25(27(5,6)32-22)31-23(29)18-26(2,3)4/h8-14,17,24-25,28H,7,15-16,18H2,1-6H3
InChIKeyUYRHJPNPVXWHCK-UHFFFAOYSA-N
MW439.60 g/mol
LogP5.94
Rot. Bonds8

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

[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (PubChem CID 20804593) has the molecular formula C27H37NO4 and a molecular weight of 439.60 g/mol. Its IUPAC name is [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
PubChem CID20804593
Molecular FormulaC27H37NO4
Molecular Weight439.60 g/mol
Exact Mass439.27
IUPAC Name[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C27H37NO4/c1-7-28-20-13-14-22-21(17-20)24(30-16-15-19-11-9-8-10-12-19)25(27(5,6)32-22)31-23(29)18-26(2,3)4/h8-14,17,24-25,28H,7,15-16,18H2,1-6H3
InChIKeyUYRHJPNPVXWHCK-UHFFFAOYSA-N
XLogP5.94
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.94
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

[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] benzoate
CID 20804599
[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804613
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921
N-ethyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804831
N-ethyl-2,2-dimethyl-3-[(2-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804827
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
[4-ethoxy-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804294
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-3-pentoxy-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804696
3-[(E)-but-2-enoxy]-2,2-dimethyl-N-[(2-methylphenyl)methyl]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803733
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570

Frequently Asked Questions

What is the IUPAC name of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (CID 20804593) is [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is CCNc1ccc2c(c1)C(OCCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2.
What is the InChIKey of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The InChIKey is UYRHJPNPVXWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO4/c1-7-28-20-13-14-22-21(17-20)24(30-16-15-19-11-9-8-10-12-19)25(27(5,6)32-22)31-23(29)18-26(2,3)4/h8-14,17,24-25,28H,7,15-16,18H2,1-6H3.
What are the key properties of [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate has a molecular weight of 439.60 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 20804593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).