[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

C20H29NO4 — CID 20804444

IUPAC[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCNc1ccc2c(c1)C(OC)C(OC(=O)C1CCCCC1)C(C)(C)O2
InChIInChI=1S/C20H29NO4/c1-20(2)18(24-19(22)13-8-6-5-7-9-13)17(23-4)15-12-14(21-3)10-11-16(15)25-20/h10-13,17-18,21H,5-9H2,1-4H3
InChIKeyKYAUNJVKRFFPNK-UHFFFAOYSA-N
MW347.45 g/mol
LogP4.08
Rot. Bonds4

About [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (PubChem CID 20804444) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
PubChem CID20804444
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCNc1ccc2c(c1)C(OC)C(OC(=O)C1CCCCC1)C(C)(C)O2
InChIInChI=1S/C20H29NO4/c1-20(2)18(24-19(22)13-8-6-5-7-9-13)17(23-4)15-12-14(21-3)10-11-16(15)25-20/h10-13,17-18,21H,5-9H2,1-4H3
InChIKeyKYAUNJVKRFFPNK-UHFFFAOYSA-N
XLogP4.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.08
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-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804550
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
[6-(benzylamino)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 4-methoxybenzoate
CID 20804440
3-[(4-fluorophenyl)methoxy]-4-methoxy-N,2,2-trimethyl-3,4-dihydrochromen-6-amine
CID 20803605
[6-(ethylamino)-4-methoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804613
[4-ethoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20804242
[4-methoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20804451
[4-(2-cyclohexylethoxy)-6-(ethylamino)-2,2-dimethyl-3,4-dihydrochromen-3-yl] furan-2-carboxylate
CID 20803871
[2,2-dimethyl-6-(methylamino)-4-propan-2-yloxy-3,4-dihydrochromen-3-yl] 4-fluorobenzoate
CID 20804375
4-butoxy-N,2,2-trimethyl-3-prop-2-ynoxy-3,4-dihydrochromen-6-amine
CID 20804187
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (CID 20804444) is [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is CNc1ccc2c(c1)C(OC)C(OC(=O)C1CCCCC1)C(C)(C)O2.
What is the InChIKey of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The InChIKey is KYAUNJVKRFFPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-20(2)18(24-19(22)13-8-6-5-7-9-13)17(23-4)15-12-14(21-3)10-11-16(15)25-20/h10-13,17-18,21H,5-9H2,1-4H3.
What are the key properties of [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate has a molecular weight of 347.45 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 20804444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).