3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide

C29H41NO6 — CID 118447076

IUPAC3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(OC)c(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C29H41NO6/c1-8-30(9-2)28(33)21-12-14-25(34-7)26(18-21)36-17-11-10-16-35-24-15-13-22(27(32)20(24)3)23(31)19-29(4,5)6/h12-15,18,32H,8-11,16-17,19H2,1-7H3
InChIKeySBSOCIWJQWQNOZ-UHFFFAOYSA-N
MW499.65 g/mol
LogP6.05
Rot. Bonds13

About 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide

3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide (PubChem CID 118447076) has the molecular formula C29H41NO6 and a molecular weight of 499.65 g/mol. Its IUPAC name is 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide.

Molecular Properties

Compound Name3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
PubChem CID118447076
Molecular FormulaC29H41NO6
Molecular Weight499.65 g/mol
Exact Mass499.29
IUPAC Name3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide
SMILESCCN(CC)C(=O)c1ccc(OC)c(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1
InChIInChI=1S/C29H41NO6/c1-8-30(9-2)28(33)21-12-14-25(34-7)26(18-21)36-17-11-10-16-35-24-15-13-22(27(32)20(24)3)23(31)19-29(4,5)6/h12-15,18,32H,8-11,16-17,19H2,1-7H3
InChIKeySBSOCIWJQWQNOZ-UHFFFAOYSA-N
XLogP6.05
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[2-[3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]propoxycarbonylamino]ethoxy]-4-methoxybenzoic acid
CID 175920159
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
1-[2-hydroxy-4-[4-[2-methoxy-5-(4-methylsulfanylpiperazine-1-carbonyl)phenoxy]butoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 144944424
3-[4-[4-(4-fluoro-4-methylpentanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxybenzoic acid
CID 118447135
3-[4-(4-acetyl-3-hydroxy-2-methylphenoxy)butoxy]-4-methoxybenzoic acid
CID 90643896
3-[4-[4-(2,2-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-4-methoxy-N-methylbenzamide
CID 118437072
3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methoxy]-2,4-dimethoxybenzoic acid
CID 176768268
4-[4-(3-hydroxy-2-methyl-4-propanoylphenoxy)butoxy]-3-methylbenzoic acid
CID 90643903
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-chloro-4-[(2R)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]benzoic acid
CID 164623088
N,N-diethyl-4-methoxy-3-methylbenzamide
CID 10353462

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide?
The IUPAC name of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide (CID 118447076) is 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide.
What is the SMILES notation for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide?
The canonical SMILES for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide is CCN(CC)C(=O)c1ccc(OC)c(OCCCCOc2ccc(C(=O)CC(C)(C)C)c(O)c2C)c1.
What is the InChIKey of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide?
The InChIKey is SBSOCIWJQWQNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO6/c1-8-30(9-2)28(33)21-12-14-25(34-7)26(18-21)36-17-11-10-16-35-24-15-13-22(27(32)20(24)3)23(31)19-29(4,5)6/h12-15,18,32H,8-11,16-17,19H2,1-7H3.
What are the key properties of 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide?
3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide has a molecular weight of 499.65 g/mol, XLogP of 6.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]butoxy]-N,N-diethyl-4-methoxybenzamide is sourced from PubChem (CID 118447076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).