[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate

C32H36N2O6 — CID 15983532

IUPAC[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
SMILESCNC(=O)Oc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(OC(=O)c4ccccc4)CCCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-33-31(37)39-27-18-14-25(15-19-27)29(35)38-26-16-12-23(13-17-26)28(22-34(2)3)32(20-8-5-9-21-32)40-30(36)24-10-6-4-7-11-24/h4,6-7,10-19,28H,5,8-9,20-22H2,1-3H3,(H,33,37)
InChIKeyHAPACONCBXJWCT-UHFFFAOYSA-N
MW544.65 g/mol
LogP5.83
Rot. Bonds9

About [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate

[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate (PubChem CID 15983532) has the molecular formula C32H36N2O6 and a molecular weight of 544.65 g/mol. Its IUPAC name is [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate.

Molecular Properties

Compound Name[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
PubChem CID15983532
Molecular FormulaC32H36N2O6
Molecular Weight544.65 g/mol
Exact Mass544.26
IUPAC Name[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate
SMILESCNC(=O)Oc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(OC(=O)c4ccccc4)CCCCC3)cc2)cc1
InChIInChI=1S/C32H36N2O6/c1-33-31(37)39-27-18-14-25(15-19-27)29(35)38-26-16-12-23(13-17-26)28(22-34(2)3)32(20-8-5-9-21-32)40-30(36)24-10-6-4-7-11-24/h4,6-7,10-19,28H,5,8-9,20-22H2,1-3H3,(H,33,37)
InChIKeyHAPACONCBXJWCT-UHFFFAOYSA-N
XLogP5.83
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.65
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(dimethylamino)-1-[1-(4-methoxybenzoyl)oxycyclohexyl]ethyl]phenyl] 4-methylbenzoate
CID 15983531
(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;hydrochloride
CID 56955395
(2S,3S)-4-[1-[(1R)-2-(dimethylamino)-1-(4-phenylmethoxyphenyl)ethyl]cyclohexyl]oxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 69083063
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 4-methylbenzoate;methylsulfinylmethane;hydrochloride
CID 66836883
(Z)-4-[1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexyl]oxy-4-oxobut-2-enoic acid
CID 69404467
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
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2-fluorobenzoate
CID 142694539
[4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] furan-2-carboxylate
CID 46221265
[4-[(1S)-2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 69422151
phenyl N-[2-(dimethylamino)-1-phenylethyl]carbamate
CID 60676334
[4-(1-fluorocyclohexyl)phenyl] benzoate
CID 134845020

Frequently Asked Questions

What is the IUPAC name of [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate?
The IUPAC name of [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate (CID 15983532) is [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate.
What is the SMILES notation for [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate?
The canonical SMILES for [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate is CNC(=O)Oc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(OC(=O)c4ccccc4)CCCCC3)cc2)cc1.
What is the InChIKey of [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate?
The InChIKey is HAPACONCBXJWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N2O6/c1-33-31(37)39-27-18-14-25(15-19-27)29(35)38-26-16-12-23(13-17-26)28(22-34(2)3)32(20-8-5-9-21-32)40-30(36)24-10-6-4-7-11-24/h4,6-7,10-19,28H,5,8-9,20-22H2,1-3H3,(H,33,37).
What are the key properties of [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate?
[4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate has a molecular weight of 544.65 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(1-benzoyloxycyclohexyl)-2-(dimethylamino)ethyl]phenyl] 4-(methylcarbamoyloxy)benzoate is sourced from PubChem (CID 15983532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).