4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine

C32H41NO3 — CID 20803899

IUPAC4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
SMILESCCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OCc1ccc3ccccc3c1)C(C)(C)O2
InChIInChI=1S/C32H41NO3/c1-4-33-27-16-17-29-28(21-27)30(34-19-18-23-10-6-5-7-11-23)31(32(2,3)36-29)35-22-24-14-15-25-12-8-9-13-26(25)20-24/h8-9,12-17,20-21,23,30-31,33H,4-7,10-11,18-19,22H2,1-3H3
InChIKeyLREZGVKJATUEKR-UHFFFAOYSA-N
MW487.68 g/mol
LogP8.06
Rot. Bonds9

About 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine

4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine (PubChem CID 20803899) has the molecular formula C32H41NO3 and a molecular weight of 487.68 g/mol. Its IUPAC name is 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine.

Molecular Properties

Compound Name4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
PubChem CID20803899
Molecular FormulaC32H41NO3
Molecular Weight487.68 g/mol
Exact Mass487.31
IUPAC Name4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine
SMILESCCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OCc1ccc3ccccc3c1)C(C)(C)O2
InChIInChI=1S/C32H41NO3/c1-4-33-27-16-17-29-28(21-27)30(34-19-18-23-10-6-5-7-11-23)31(32(2,3)36-29)35-22-24-14-15-25-12-8-9-13-26(25)20-24/h8-9,12-17,20-21,23,30-31,33H,4-7,10-11,18-19,22H2,1-3H3
InChIKeyLREZGVKJATUEKR-UHFFFAOYSA-N
XLogP8.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.68
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?
The IUPAC name of 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine (CID 20803899) is 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine.
What is the SMILES notation for 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?
The canonical SMILES for 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine is CCNc1ccc2c(c1)C(OCCC1CCCCC1)C(OCc1ccc3ccccc3c1)C(C)(C)O2.
What is the InChIKey of 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?
The InChIKey is LREZGVKJATUEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO3/c1-4-33-27-16-17-29-28(21-27)30(34-19-18-23-10-6-5-7-11-23)31(32(2,3)36-29)35-22-24-14-15-25-12-8-9-13-26(25)20-24/h8-9,12-17,20-21,23,30-31,33H,4-7,10-11,18-19,22H2,1-3H3.
What are the key properties of 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine?
4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine has a molecular weight of 487.68 g/mol, XLogP of 8.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylethoxy)-N-ethyl-2,2-dimethyl-3-(naphthalen-2-ylmethoxy)-3,4-dihydrochromen-6-amine is sourced from PubChem (CID 20803899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).