[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate

C25H33NO4 — CID 20803921

IUPAC[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCNc1ccc2c(c1)C(OCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C25H33NO4/c1-24(2,3)15-21(27)29-23-22(28-16-17-10-8-7-9-11-17)19-14-18(26-6)12-13-20(19)30-25(23,4)5/h7-14,22-23,26H,15-16H2,1-6H3
InChIKeyUAECLHFOAFGNLC-UHFFFAOYSA-N
MW411.54 g/mol
LogP5.51
Rot. Bonds6

About [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate

[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (PubChem CID 20803921) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
PubChem CID20803921
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
SMILESCNc1ccc2c(c1)C(OCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2
InChIInChI=1S/C25H33NO4/c1-24(2,3)15-21(27)29-23-22(28-16-17-10-8-7-9-11-17)19-14-18(26-6)12-13-20(19)30-25(23,4)5/h7-14,22-23,26H,15-16H2,1-6H3
InChIKeyUAECLHFOAFGNLC-UHFFFAOYSA-N
XLogP5.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.54
LogP ≤ 55.51
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] 3,3-dimethylbutanoate
CID 20804593
[4-ethoxy-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804304
N,2,2-trimethyl-4-phenylmethoxy-3-prop-2-enoxy-3,4-dihydrochromen-6-amine
CID 11451044
[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804613
(3S,4R)-3-[(3-chlorophenyl)methoxy]-N,2,2-trimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 11984586
[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-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804550
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803955
N-ethyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20803731
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The IUPAC name of [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate (CID 20803921) is [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The canonical SMILES for [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is CNc1ccc2c(c1)C(OCc1ccccc1)C(OC(=O)CC(C)(C)C)C(C)(C)O2.
What is the InChIKey of [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
The InChIKey is UAECLHFOAFGNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4/c1-24(2,3)15-21(27)29-23-22(28-16-17-10-8-7-9-11-17)19-14-18(26-6)12-13-20(19)30-25(23,4)5/h7-14,22-23,26H,15-16H2,1-6H3.
What are the key properties of [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate?
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate has a molecular weight of 411.54 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 20803921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).