4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride

C24H32ClNO3 — CID 12843137

IUPAC4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride
SMILESCCN(CCCCOC(=O)c1ccccc1)C1CCc2cc(OC)ccc2C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-25(15-7-8-16-28-24(26)19-9-5-4-6-10-19)22-13-11-21-18-23(27-2)14-12-20(21)17-22;/h4-6,9-10,12,14,18,22H,3,7-8,11,13,15-17H2,1-2H3;1H
InChIKeyAGCVZEKYBCJMRZ-UHFFFAOYSA-N
MW417.98 g/mol
LogP4.93
Rot. Bonds9

About 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride

4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride (PubChem CID 12843137) has the molecular formula C24H32ClNO3 and a molecular weight of 417.98 g/mol. Its IUPAC name is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride.

Molecular Properties

Compound Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride
PubChem CID12843137
Molecular FormulaC24H32ClNO3
Molecular Weight417.98 g/mol
Exact Mass417.21
IUPAC Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride
SMILESCCN(CCCCOC(=O)c1ccccc1)C1CCc2cc(OC)ccc2C1.Cl
InChIInChI=1S/C24H31NO3.ClH/c1-3-25(15-7-8-16-28-24(26)19-9-5-4-6-10-19)22-13-11-21-18-23(27-2)14-12-20(21)17-22;/h4-6,9-10,12,14,18,22H,3,7-8,11,13,15-17H2,1-2H3;1H
InChIKeyAGCVZEKYBCJMRZ-UHFFFAOYSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride?
The IUPAC name of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride (CID 12843137) is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride.
What is the SMILES notation for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride?
The canonical SMILES for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride is CCN(CCCCOC(=O)c1ccccc1)C1CCc2cc(OC)ccc2C1.Cl.
What is the InChIKey of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride?
The InChIKey is AGCVZEKYBCJMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO3.ClH/c1-3-25(15-7-8-16-28-24(26)19-9-5-4-6-10-19)22-13-11-21-18-23(27-2)14-12-20(21)17-22;/h4-6,9-10,12,14,18,22H,3,7-8,11,13,15-17H2,1-2H3;1H.
What are the key properties of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride?
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride has a molecular weight of 417.98 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl benzoate;hydrochloride is sourced from PubChem (CID 12843137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).