4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride

C25H34ClNO5 — CID 12843127

IUPAC4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc2c(c1)CCC(N(C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2.Cl
InChIInChI=1S/C25H33NO5.ClH/c1-26(21-10-7-19-16-22(28-2)11-8-18(19)15-21)13-5-6-14-31-25(27)20-9-12-23(29-3)24(17-20)30-4;/h8-9,11-12,16-17,21H,5-7,10,13-15H2,1-4H3;1H
InChIKeyUZFIPYZHEMCHDA-UHFFFAOYSA-N
MW464.00 g/mol
LogP4.56
Rot. Bonds10

About 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride

4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride (PubChem CID 12843127) has the molecular formula C25H34ClNO5 and a molecular weight of 464.00 g/mol. Its IUPAC name is 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Name4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
PubChem CID12843127
Molecular FormulaC25H34ClNO5
Molecular Weight464.00 g/mol
Exact Mass463.21
IUPAC Name4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
SMILESCOc1ccc2c(c1)CCC(N(C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2.Cl
InChIInChI=1S/C25H33NO5.ClH/c1-26(21-10-7-19-16-22(28-2)11-8-18(19)15-21)13-5-6-14-31-25(27)20-9-12-23(29-3)24(17-20)30-4;/h8-9,11-12,16-17,21H,5-7,10,13-15H2,1-4H3;1H
InChIKeyUZFIPYZHEMCHDA-UHFFFAOYSA-N
XLogP4.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.00
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride?
The IUPAC name of 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride (CID 12843127) is 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride.
What is the SMILES notation for 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride?
The canonical SMILES for 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride is COc1ccc2c(c1)CCC(N(C)CCCCOC(=O)c1ccc(OC)c(OC)c1)C2.Cl.
What is the InChIKey of 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride?
The InChIKey is UZFIPYZHEMCHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5.ClH/c1-26(21-10-7-19-16-22(28-2)11-8-18(19)15-21)13-5-6-14-31-25(27)20-9-12-23(29-3)24(17-20)30-4;/h8-9,11-12,16-17,21H,5-7,10,13-15H2,1-4H3;1H.
What are the key properties of 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride?
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride has a molecular weight of 464.00 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride is sourced from PubChem (CID 12843127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).