methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate

C15H22N2O4 — CID 660689

IUPACmethyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate
SMILESCOC(=O)CCCCCNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C15H22N2O4/c1-20-14(18)6-4-3-5-9-17-13-8-7-11(10-12(13)16)15(19)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3
InChIKeyNNXAQKIRVMTURV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.20
Rot. Bonds8

About methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate

methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate (PubChem CID 660689) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate
PubChem CID660689
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate
SMILESCOC(=O)CCCCCNc1ccc(C(=O)OC)cc1N
InChIInChI=1S/C15H22N2O4/c1-20-14(18)6-4-3-5-9-17-13-8-7-11(10-12(13)16)15(19)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3
InChIKeyNNXAQKIRVMTURV-UHFFFAOYSA-N
XLogP2.20
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate?
The IUPAC name of methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate (CID 660689) is methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate.
What is the SMILES notation for methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate?
The canonical SMILES for methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate is COC(=O)CCCCCNc1ccc(C(=O)OC)cc1N.
What is the InChIKey of methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate?
The InChIKey is NNXAQKIRVMTURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-14(18)6-4-3-5-9-17-13-8-7-11(10-12(13)16)15(19)21-2/h7-8,10,17H,3-6,9,16H2,1-2H3.
What are the key properties of methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate?
methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate has a molecular weight of 294.35 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-[(6-methoxy-6-oxohexyl)amino]benzoate is sourced from PubChem (CID 660689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).