[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate

C21H29NO5 — CID 172997824

IUPAC[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(CN(CC2CCCC(C)C2)C(C)=O)cc1OC(C)=O
InChIInChI=1S/C21H29NO5/c1-14-6-5-7-18(10-14)12-22(15(2)23)13-19-8-9-20(26-16(3)24)21(11-19)27-17(4)25/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyVOIIHBSLEQGDGS-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.71
Rot. Bonds6

About [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate

[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate (PubChem CID 172997824) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
PubChem CID172997824
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc(CN(CC2CCCC(C)C2)C(C)=O)cc1OC(C)=O
InChIInChI=1S/C21H29NO5/c1-14-6-5-7-18(10-14)12-22(15(2)23)13-19-8-9-20(26-16(3)24)21(11-19)27-17(4)25/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3
InChIKeyVOIIHBSLEQGDGS-UHFFFAOYSA-N
XLogP3.71
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate?
The IUPAC name of [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate (CID 172997824) is [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate is CC(=O)Oc1ccc(CN(CC2CCCC(C)C2)C(C)=O)cc1OC(C)=O.
What is the InChIKey of [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate?
The InChIKey is VOIIHBSLEQGDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-14-6-5-7-18(10-14)12-22(15(2)23)13-19-8-9-20(26-16(3)24)21(11-19)27-17(4)25/h8-9,11,14,18H,5-7,10,12-13H2,1-4H3.
What are the key properties of [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate?
[4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate has a molecular weight of 375.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[acetyl-[(3-methylcyclohexyl)methyl]amino]methyl]-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 172997824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).