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

C26H35NO5 — CID 12843156

IUPAC4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1c(OC)cccc1OC)C1CCc2cc(OC)ccc2C1
InChIInChI=1S/C26H35NO5/c1-5-27(21-13-11-20-18-22(29-2)14-12-19(20)17-21)15-6-7-16-32-26(28)25-23(30-3)9-8-10-24(25)31-4/h8-10,12,14,18,21H,5-7,11,13,15-17H2,1-4H3
InChIKeyOTVUKCWIAGWBJN-UHFFFAOYSA-N
MW441.57 g/mol
LogP4.53
Rot. Bonds11

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

4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate (PubChem CID 12843156) has the molecular formula C26H35NO5 and a molecular weight of 441.57 g/mol. Its IUPAC name is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate.

Molecular Properties

Compound Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate
PubChem CID12843156
Molecular FormulaC26H35NO5
Molecular Weight441.57 g/mol
Exact Mass441.25
IUPAC Name4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate
SMILESCCN(CCCCOC(=O)c1c(OC)cccc1OC)C1CCc2cc(OC)ccc2C1
InChIInChI=1S/C26H35NO5/c1-5-27(21-13-11-20-18-22(29-2)14-12-19(20)17-21)15-6-7-16-32-26(28)25-23(30-3)9-8-10-24(25)31-4/h8-10,12,14,18,21H,5-7,11,13,15-17H2,1-4H3
InChIKeyOTVUKCWIAGWBJN-UHFFFAOYSA-N
XLogP4.53
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 54.53
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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Related Compounds

4-[(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-ethylamino]butyl 3,4-dimethoxybenzoate
CID 3053323
4-[(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl 3,4-dimethoxybenzoate;hydrochloride
CID 12843127
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]acetic acid
CID 115511171
1-[4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 19872438
5-methoxy-N-pentyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;oxalic acid
CID 90668689
3-(2,6-dimethoxybenzoyl)oxypropyl 2,6-dimethoxybenzoate
CID 4829079
(2S)-N-ethyl-7-methoxy-N-prop-2-ynyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 125486652
4-[4-[ethyl-(5-methoxy-2,3-dihydro-1H-inden-2-yl)amino]butyl]-1,4-diazepan-5-one
CID 22640269
4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butanoic acid
CID 115511176
2-[ethyl-(6-methoxy-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
CID 79367822
3-[4-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-propylamino]butyl]oxan-2-one
CID 70026011
2-[ethyl-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-methylpropanoic acid
CID 115511164

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate?
The IUPAC name of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate (CID 12843156) is 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate.
What is the SMILES notation for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate?
The canonical SMILES for 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate is CCN(CCCCOC(=O)c1c(OC)cccc1OC)C1CCc2cc(OC)ccc2C1.
What is the InChIKey of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate?
The InChIKey is OTVUKCWIAGWBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO5/c1-5-27(21-13-11-20-18-22(29-2)14-12-19(20)17-21)15-6-7-16-32-26(28)25-23(30-3)9-8-10-24(25)31-4/h8-10,12,14,18,21H,5-7,11,13,15-17H2,1-4H3.
What are the key properties of 4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate?
4-[ethyl-(6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]butyl 2,6-dimethoxybenzoate has a molecular weight of 441.57 g/mol, XLogP of 4.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 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 2,6-dimethoxybenzoate is sourced from PubChem (CID 12843156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).