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

C25H34ClNO4 — CID 12843142

IUPAC4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride
SMILESCCN(CCCCOC(=O)c1ccc(OC)cc1)C1CCc2cc(OC)ccc2C1.Cl
InChIInChI=1S/C25H33NO4.ClH/c1-4-26(22-11-7-21-18-24(29-3)14-10-20(21)17-22)15-5-6-16-30-25(27)19-8-12-23(28-2)13-9-19;/h8-10,12-14,18,22H,4-7,11,15-17H2,1-3H3;1H
InChIKeyJXOJGMMQQDMQHN-UHFFFAOYSA-N
MW448.00 g/mol
LogP4.94
Rot. Bonds10

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

4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride (PubChem CID 12843142) has the molecular formula C25H34ClNO4 and a molecular weight of 448.00 g/mol. Its IUPAC name is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride.

Molecular Properties

Compound Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride
PubChem CID12843142
Molecular FormulaC25H34ClNO4
Molecular Weight448.00 g/mol
Exact Mass447.22
IUPAC Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride
SMILESCCN(CCCCOC(=O)c1ccc(OC)cc1)C1CCc2cc(OC)ccc2C1.Cl
InChIInChI=1S/C25H33NO4.ClH/c1-4-26(22-11-7-21-18-24(29-3)14-10-20(21)17-22)15-5-6-16-30-25(27)19-8-12-23(28-2)13-9-19;/h8-10,12-14,18,22H,4-7,11,15-17H2,1-3H3;1H
InChIKeyJXOJGMMQQDMQHN-UHFFFAOYSA-N
XLogP4.94
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.00
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-methoxybenzoate;hydrochloride?
The IUPAC name of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride (CID 12843142) is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride.
What is the SMILES notation for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride?
The canonical SMILES for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride is CCN(CCCCOC(=O)c1ccc(OC)cc1)C1CCc2cc(OC)ccc2C1.Cl.
What is the InChIKey of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride?
The InChIKey is JXOJGMMQQDMQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO4.ClH/c1-4-26(22-11-7-21-18-24(29-3)14-10-20(21)17-22)15-5-6-16-30-25(27)19-8-12-23(28-2)13-9-19;/h8-10,12-14,18,22H,4-7,11,15-17H2,1-3H3;1H.
What are the key properties of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride?
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 4-methoxybenzoate;hydrochloride has a molecular weight of 448.00 g/mol, XLogP of 4.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 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 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 12843142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).