4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate

C27H37NO6 — CID 3053323

IUPAC4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C27H37NO6/c1-6-28(22-11-9-19-16-25(32-4)26(33-5)18-21(19)15-22)13-7-8-14-34-27(29)20-10-12-23(30-2)24(17-20)31-3/h10,12,16-18,22H,6-9,11,13-15H2,1-5H3
InChIKeyXZEJLMPKKLKAGH-UHFFFAOYSA-N
MW471.59 g/mol
LogP4.54
Rot. Bonds12

About 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate

4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate (PubChem CID 3053323) has the molecular formula C27H37NO6 and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
PubChem CID3053323
Molecular FormulaC27H37NO6
Molecular Weight471.59 g/mol
Exact Mass471.26
IUPAC Name4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C27H37NO6/c1-6-28(22-11-9-19-16-25(32-4)26(33-5)18-21(19)15-22)13-7-8-14-34-27(29)20-10-12-23(30-2)24(17-20)31-3/h10,12,16-18,22H,6-9,11,13-15H2,1-5H3
InChIKeyXZEJLMPKKLKAGH-UHFFFAOYSA-N
XLogP4.54
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
CID 12843127
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate
CID 12843156
4-(diethylamino)butyl 4-ethoxycarbonyloxy-3-methoxybenzoate
CID 15788451
2-(dimethylamino)ethyl 3,4-dimethoxybenzoate
CID 936334
4-prop-2-enoxybutyl 3,4-dimethoxybenzoate
CID 174261054
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-dimethoxybenzoate
CID 4031
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
6-methoxyhexyl 3-methoxy-4-pentoxybenzoate
CID 90138665
6-methoxyhexyl 4-hexoxy-3-methoxybenzoate
CID 121336036
[4-[(3,4-dimethoxybenzoyl)oxymethyl]cyclohexyl]methyl 3,4-dimethoxybenzoate
CID 20530766
6-hydroxyhexyl 3-methoxy-4-pentoxybenzoate
CID 126732916
3-(diethylamino)propyl 4-hydroxy-3-methoxybenzoate
CID 2248948

Frequently Asked Questions

What is the IUPAC name of 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate?
The IUPAC name of 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate (CID 3053323) is 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate.
What is the SMILES notation for 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate?
The canonical SMILES for 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate is CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate?
The InChIKey is XZEJLMPKKLKAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6/c1-6-28(22-11-9-19-16-25(32-4)26(33-5)18-21(19)15-22)13-7-8-14-34-27(29)20-10-12-23(30-2)24(17-20)31-3/h10,12,16-18,22H,6-9,11,13-15H2,1-5H3.
What are the key properties of 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate?
4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate has a molecular weight of 471.59 g/mol, XLogP of 4.54, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate is sourced from PubChem (CID 3053323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).