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

C32H37NO4 — CID 20804550

IUPAC[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCc2ccccc2)C1OC(=O)C1CCCCC1
InChIInChI=1S/C32H37NO4/c1-32(2)30(36-31(34)25-16-10-5-11-17-25)29(35-22-24-14-8-4-9-15-24)27-20-26(18-19-28(27)37-32)33-21-23-12-6-3-7-13-23/h3-4,6-9,12-15,18-20,25,29-30,33H,5,10-11,16-17,21-22H2,1-2H3
InChIKeyQWECAKGLXKIOLH-UHFFFAOYSA-N
MW499.65 g/mol
LogP7.22
Rot. Bonds8

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

[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (PubChem CID 20804550) has the molecular formula C32H37NO4 and a molecular weight of 499.65 g/mol. Its IUPAC name is [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
PubChem CID20804550
Molecular FormulaC32H37NO4
Molecular Weight499.65 g/mol
Exact Mass499.27
IUPAC Name[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
SMILESCC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCc2ccccc2)C1OC(=O)C1CCCCC1
InChIInChI=1S/C32H37NO4/c1-32(2)30(36-31(34)25-16-10-5-11-17-25)29(35-22-24-14-8-4-9-15-24)27-20-26(18-19-28(27)37-32)33-21-23-12-6-3-7-13-23/h3-4,6-9,12-15,18-20,25,29-30,33H,5,10-11,16-17,21-22H2,1-2H3
InChIKeyQWECAKGLXKIOLH-UHFFFAOYSA-N
XLogP7.22
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 57.22
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)-4-ethoxy-2,2-dimethyl-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804570
[6-(benzylamino)-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804530
N-benzyl-3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804779
[4-methoxy-2,2-dimethyl-6-(methylamino)-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate
CID 20804444
3-[(4-tert-butylphenyl)methoxy]-2,2-dimethyl-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803945
N-benzyl-2,2-dimethyl-3-phenylmethoxy-4-propan-2-yloxy-3,4-dihydrochromen-6-amine
CID 20804760
[2,2-dimethyl-6-(methylamino)-4-phenylmethoxy-3,4-dihydrochromen-3-yl] 3,3-dimethylbutanoate
CID 20803921
3-[(4-tert-butylphenyl)methoxy]-N-[(4-methoxyphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20804067
2,2-dimethyl-3-[(2-methylphenyl)methoxy]-N-[(4-methylphenyl)methyl]-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803914
N-benzyl-3-methoxy-2,2-dimethyl-4-(2-phenylethoxy)-3,4-dihydrochromen-6-amine
CID 20804768
2,2-dimethyl-N-[(4-methylphenyl)methyl]-3-(naphthalen-2-ylmethoxy)-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803910
3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N-[(4-tert-butylphenyl)methyl]-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-6-amine
CID 20803955

Frequently Asked Questions

What is the IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The IUPAC name of [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate (CID 20804550) is [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate.
What is the SMILES notation for [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The canonical SMILES for [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is CC1(C)Oc2ccc(NCc3ccccc3)cc2C(OCc2ccccc2)C1OC(=O)C1CCCCC1.
What is the InChIKey of [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
The InChIKey is QWECAKGLXKIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO4/c1-32(2)30(36-31(34)25-16-10-5-11-17-25)29(35-22-24-14-8-4-9-15-24)27-20-26(18-19-28(27)37-32)33-21-23-12-6-3-7-13-23/h3-4,6-9,12-15,18-20,25,29-30,33H,5,10-11,16-17,21-22H2,1-2H3.
What are the key properties of [6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate?
[6-(benzylamino)-2,2-dimethyl-4-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate has a molecular weight of 499.65 g/mol, XLogP of 7.22, 8 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-phenylmethoxy-3,4-dihydrochromen-3-yl] cyclohexanecarboxylate is sourced from PubChem (CID 20804550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).