[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate

C32H37NO5 — CID 15983531

IUPAC[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)OC2(C(CN(C)C)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C32H37NO5/c1-23-8-10-25(11-9-23)30(34)37-28-18-12-24(13-19-28)29(22-33(2)3)32(20-6-5-7-21-32)38-31(35)26-14-16-27(36-4)17-15-26/h8-19,29H,5-7,20-22H2,1-4H3
InChIKeyDSWJSUSDBWYEEX-UHFFFAOYSA-N
MW515.65 g/mol
LogP6.43
Rot. Bonds9

About [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate

[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate (PubChem CID 15983531) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
PubChem CID15983531
Molecular FormulaC32H37NO5
Molecular Weight515.65 g/mol
Exact Mass515.27
IUPAC Name[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
SMILESCOc1ccc(C(=O)OC2(C(CN(C)C)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CCCCC2)cc1
InChIInChI=1S/C32H37NO5/c1-23-8-10-25(11-9-23)30(34)37-28-18-12-24(13-19-28)29(22-33(2)3)32(20-6-5-7-21-32)38-31(35)26-14-16-27(36-4)17-15-26/h8-19,29H,5-7,20-22H2,1-4H3
InChIKeyDSWJSUSDBWYEEX-UHFFFAOYSA-N
XLogP6.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;hydrochloride
CID 56955395
[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
CID 15983532
(E)-but-2-enedioic acid;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methoxybenzoate
CID 71655996
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
CID 66836883
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;1-[1-(4-methoxyphenyl)-2-(methylamino)ethyl]cyclohexan-1-ol;molecular hydrogen
CID 169430824
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467
(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 69083063
2-(1-ethoxycyclohexyl)-2-(4-methoxyphenyl)-N,N-dimethylethanamine
CID 68868814
bis(1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol);hydrochloride
CID 68818348
[[2-(1-methoxycyclohexyl)-2-(4-methoxyphenyl)ethyl]-methylamino]methanol
CID 118042367
1-[1-(4-methoxyphenyl)-2-[methyl(trideuteriomethyl)amino]ethyl]cyclohexan-1-ol
CID 59838669
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol;1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol;methane
CID 158593799

Frequently Asked Questions

What is the IUPAC name of [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate (CID 15983531) is [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate is COc1ccc(C(=O)OC2(C(CN(C)C)c3ccc(OC(=O)c4ccc(C)cc4)cc3)CCCCC2)cc1.
What is the InChIKey of [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate?
The InChIKey is DSWJSUSDBWYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO5/c1-23-8-10-25(11-9-23)30(34)37-28-18-12-24(13-19-28)29(22-33(2)3)32(20-6-5-7-21-32)38-31(35)26-14-16-27(36-4)17-15-26/h8-19,29H,5-7,20-22H2,1-4H3.
What are the key properties of [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate?
[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate has a molecular weight of 515.65 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 15983531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).