methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate

C20H32N2O3 — CID 118318654

IUPACmethyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(NC2CC(C)(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-19(2)10-14(11-20(3,4)12-19)22-16-9-17(24-5)13(7-15(16)21)8-18(23)25-6/h7,9,14,22H,8,10-12,21H2,1-6H3
InChIKeyKYCJXWYKECKJST-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.01
Rot. Bonds5

About methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate

methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate (PubChem CID 118318654) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate
PubChem CID118318654
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Namemethyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate
SMILESCOC(=O)Cc1cc(N)c(NC2CC(C)(C)CC(C)(C)C2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-19(2)10-14(11-20(3,4)12-19)22-16-9-17(24-5)13(7-15(16)21)8-18(23)25-6/h7,9,14,22H,8,10-12,21H2,1-6H3
InChIKeyKYCJXWYKECKJST-UHFFFAOYSA-N
XLogP4.01
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate?
The IUPAC name of methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate (CID 118318654) is methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate.
What is the SMILES notation for methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate?
The canonical SMILES for methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate is COC(=O)Cc1cc(N)c(NC2CC(C)(C)CC(C)(C)C2)cc1OC.
What is the InChIKey of methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate?
The InChIKey is KYCJXWYKECKJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-19(2)10-14(11-20(3,4)12-19)22-16-9-17(24-5)13(7-15(16)21)8-18(23)25-6/h7,9,14,22H,8,10-12,21H2,1-6H3.
What are the key properties of methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate?
methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate has a molecular weight of 348.49 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-amino-2-methoxy-4-[(3,3,5,5-tetramethylcyclohexyl)amino]phenyl]acetate is sourced from PubChem (CID 118318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).