N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide

C18H25NO3 — CID 109381086

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)C(O)C(C)C)oc2ccccc12
InChIInChI=1S/C18H25NO3/c1-11(2)16(20)18(4,5)10-19-17(21)15-12(3)13-8-6-7-9-14(13)22-15/h6-9,11,16,20H,10H2,1-5H3,(H,19,21)
InChIKeyGITMRQFHQPHALB-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.51
Rot. Bonds5

About N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 109381086) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide
PubChem CID109381086
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)C(O)C(C)C)oc2ccccc12
InChIInChI=1S/C18H25NO3/c1-11(2)16(20)18(4,5)10-19-17(21)15-12(3)13-8-6-7-9-14(13)22-15/h6-9,11,16,20H,10H2,1-5H3,(H,19,21)
InChIKeyGITMRQFHQPHALB-UHFFFAOYSA-N
XLogP3.51
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1-benzofuran-2-carboxamide
CID 102914294
3-methyl-N-(3-methylbutyl)-1-benzofuran-2-carboxamide
CID 51172700
methyl 2-hydroxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoate
CID 103958225
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 110902400
2-methoxy-3-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 106108095
(2R)-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 54990569
4-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43239246
3-hydroxy-2-[(3-methyl-1-benzofuran-2-carbonyl)amino]butanoic acid
CID 43238782
3-[[(3-methyl-1-benzofuran-2-carbonyl)amino]methyl]pentanoic acid
CID 81064139
3-methyl-N-(1-phenylethyl)-1-benzofuran-2-carboxamide
CID 4570219
N-(2,2-dimethylpropyl)-3-methyl-N-(2,2,2-trifluoroethyl)-1-benzofuran-2-carboxamide
CID 56531109
3-methyl-N-[2-(4-methylphenoxy)ethyl]-1-benzofuran-2-carboxamide
CID 9088716

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide (CID 109381086) is N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCC(C)(C)C(O)C(C)C)oc2ccccc12.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is GITMRQFHQPHALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-11(2)16(20)18(4,5)10-19-17(21)15-12(3)13-8-6-7-9-14(13)22-15/h6-9,11,16,20H,10H2,1-5H3,(H,19,21).
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 303.40 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 109381086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).