2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione

C32H48N2O4 — CID 45126954

IUPAC2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione
SMILESCOc1ccc(C(=O)C(CCCCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1
InChIInChI=1S/C32H48N2O4/c1-31(2,3)33-21-25(29(35)23-13-17-27(37-7)18-14-23)11-9-10-12-26(22-34-32(4,5)6)30(36)24-15-19-28(38-8)20-16-24/h13-20,25-26,33-34H,9-12,21-22H2,1-8H3
InChIKeyONMAVJHZSSODNQ-UHFFFAOYSA-N
MW524.75 g/mol
LogP6.34
Rot. Bonds15

About 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione

2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione (PubChem CID 45126954) has the molecular formula C32H48N2O4 and a molecular weight of 524.75 g/mol. Its IUPAC name is 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione.

Molecular Properties

Compound Name2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione
PubChem CID45126954
Molecular FormulaC32H48N2O4
Molecular Weight524.75 g/mol
Exact Mass524.36
IUPAC Name2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione
SMILESCOc1ccc(C(=O)C(CCCCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1
InChIInChI=1S/C32H48N2O4/c1-31(2,3)33-21-25(29(35)23-13-17-27(37-7)18-14-23)11-9-10-12-26(22-34-32(4,5)6)30(36)24-15-19-28(38-8)20-16-24/h13-20,25-26,33-34H,9-12,21-22H2,1-8H3
InChIKeyONMAVJHZSSODNQ-UHFFFAOYSA-N
XLogP6.34
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[(dimethylazaniumyl)methyl]-2-(4-methoxybenzoyl)-8-(4-methoxyphenyl)-8-oxooctyl]-dimethylazanium
CID 3983400
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
1-(4-methoxyphenyl)-2-prop-2-enyloctan-1-one
CID 102429180
(2S,5S)-2,5-bis[(dimethylamino)methyl]-1,6-bis(4-methoxyphenyl)hexane-1,6-dione
CID 40877312
2-(aminomethyl)-1-(4-methoxyphenyl)pentan-1-one
CID 116574552
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155
3-(dimethylamino)-2-[(dimethylamino)methyl]-1-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 54607588
2-(tert-butylamino)-3,3,3-trifluoro-1-(4-methoxyphenyl)propan-1-one
CID 162535953
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
2-(tert-butylamino)-N-(4-methoxyphenyl)acetamide
CID 27149891
5-amino-1-(4-methoxyphenyl)-2-methylpentan-1-one
CID 116613517

Frequently Asked Questions

What is the IUPAC name of 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione?
The IUPAC name of 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione (CID 45126954) is 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione.
What is the SMILES notation for 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione?
The canonical SMILES for 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione is COc1ccc(C(=O)C(CCCCC(CNC(C)(C)C)C(=O)c2ccc(OC)cc2)CNC(C)(C)C)cc1.
What is the InChIKey of 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione?
The InChIKey is ONMAVJHZSSODNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O4/c1-31(2,3)33-21-25(29(35)23-13-17-27(37-7)18-14-23)11-9-10-12-26(22-34-32(4,5)6)30(36)24-15-19-28(38-8)20-16-24/h13-20,25-26,33-34H,9-12,21-22H2,1-8H3.
What are the key properties of 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione?
2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione has a molecular weight of 524.75 g/mol, XLogP of 6.34, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis[(tert-butylamino)methyl]-1,8-bis(4-methoxyphenyl)octane-1,8-dione is sourced from PubChem (CID 45126954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).