4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

C23H32N2O3 — CID 7540289

IUPAC4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O3/c1-16-21(23(27)24-17-9-5-4-6-10-17)22-18(19(26)11-12-20(22)28-16)15-25-13-7-2-3-8-14-25/h11-12,17,26H,2-10,13-15H2,1H3,(H,24,27)
InChIKeyWVUITDWABKAKME-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.89
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 7540289) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
PubChem CID7540289
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)NC1CCCCC1
InChIInChI=1S/C23H32N2O3/c1-16-21(23(27)24-17-9-5-4-6-10-17)22-18(19(26)11-12-20(22)28-16)15-25-13-7-2-3-8-14-25/h11-12,17,26H,2-10,13-15H2,1H3,(H,24,27)
InChIKeyWVUITDWABKAKME-UHFFFAOYSA-N
XLogP4.89
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540208
N-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 139314089
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788
5-hydroxy-2-methyl-N-phenyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 7539994
N-cyclopentyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540170
4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540345
methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 16800660
5-hydroxy-2-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]-N-phenyl-1-benzofuran-3-carboxamide
CID 7540100
N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540135
N-(3-chloro-2-methylphenyl)-5-hydroxy-2-methyl-4-[[(3S)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540132
N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540060
N-(2,6-diethylphenyl)-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540219

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (CID 7540289) is 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is Cc1oc2ccc(O)c(CN3CCCCCC3)c2c1C(=O)NC1CCCCC1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is WVUITDWABKAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-16-21(23(27)24-17-9-5-4-6-10-17)22-18(19(26)11-12-20(22)28-16)15-25-13-7-2-3-8-14-25/h11-12,17,26H,2-10,13-15H2,1H3,(H,24,27).
What are the key properties of 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).