[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

C33H39NO4 — CID 20804530

IUPAC[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCCc2ccccc2)C1OC(=O)C1CCCCC1
InChIInChI=1S/C33H39NO4/c1-33(2)31(37-32(35)26-16-10-5-11-17-26)30(36-21-20-24-12-6-3-7-13-24)28-22-27(18-19-29(28)38-33)34-23-25-14-8-4-9-15-25/h3-4,6-9,12-15,18-19,22,26,30-31,34H,5,10-11,16-17,20-21,23H2,1-2H3
InChIKeyJHUPCQDNBFRFCC-UHFFFAOYSA-N
MW513.68 g/mol
LogP7.26
Rot. Bonds9

About [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate

[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (PubChem CID 20804530) has the molecular formula C33H39NO4 and a molecular weight of 513.68 g/mol. Its IUPAC name is [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
PubChem CID20804530
Molecular FormulaC33H39NO4
Molecular Weight513.68 g/mol
Exact Mass513.29
IUPAC Name[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCCc2ccccc2)C1OC(=O)C1CCCCC1
InChIInChI=1S/C33H39NO4/c1-33(2)31(37-32(35)26-16-10-5-11-17-26)30(36-21-20-24-12-6-3-7-13-24)28-22-27(18-19-29(28)38-33)34-23-25-14-8-4-9-15-25/h3-4,6-9,12-15,18-19,22,26,30-31,34H,5,10-11,16-17,20-21,23H2,1-2H3
InChIKeyJHUPCQDNBFRFCC-UHFFFAOYSA-N
XLogP7.26
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 57.26
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)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
N-benzyl-2,2-dimethyl-3-[(4-methylphenyl)methoxy]-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804725
[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
[6-(ethylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20804593
N-benzyl-3-[(E)-but-2-enoxy]-4-(2-cyclohexylethoxy)-2,2-dimethyl-3,4-dihydrochromen-6-amine
CID 20804763
[4-(2-cyclohexylethoxy)-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] 4-methylbenzoate
CID 20803814
3-[(E)-but-2-enoxy]-N-[(4-fluorophenyl)methyl]-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20803778
[4-butoxy-2,2-dimethyl-6-[(4-methylphenyl)methylamino]-3,4-dihydrochromen-3-yl] benzoate
CID 20804111
[4-(2-cyclohexylethoxy)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-3,4-dihydrochromen-3-yl] 3-methylbut-2-enoate
CID 20803854

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (CID 20804530) is [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is CC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCCc2ccccc2)C1OC(=O)C1CCCCC1.
What is the InChIKey of [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The InChIKey is JHUPCQDNBFRFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO4/c1-33(2)31(37-32(35)26-16-10-5-11-17-26)30(36-21-20-24-12-6-3-7-13-24)28-22-27(18-19-29(28)38-33)34-23-25-14-8-4-9-15-25/h3-4,6-9,12-15,18-19,22,26,30-31,34H,5,10-11,16-17,20-21,23H2,1-2H3.
What are the key properties of [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate has a molecular weight of 513.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 20804530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).