4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

C22H28N2O3 — CID 7540345

IUPAC4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
SMILESC=CCN(CC=C)Cc1c(O)ccc2oc(C)c(C(=O)NC3CCCC3)c12
InChIInChI=1S/C22H28N2O3/c1-4-12-24(13-5-2)14-17-18(25)10-11-19-21(17)20(15(3)27-19)22(26)23-16-8-6-7-9-16/h4-5,10-11,16,25H,1-2,6-9,12-14H2,3H3,(H,23,26)
InChIKeyYOHDJYMXYQYNRW-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.29
Rot. Bonds8

About 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide

4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (PubChem CID 7540345) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
PubChem CID7540345
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
SMILESC=CCN(CC=C)Cc1c(O)ccc2oc(C)c(C(=O)NC3CCCC3)c12
InChIInChI=1S/C22H28N2O3/c1-4-12-24(13-5-2)14-17-18(25)10-11-19-21(17)20(15(3)27-19)22(26)23-16-8-6-7-9-16/h4-5,10-11,16,25H,1-2,6-9,12-14H2,3H3,(H,23,26)
InChIKeyYOHDJYMXYQYNRW-UHFFFAOYSA-N
XLogP4.29
TPSA65.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-N-cyclohexyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540289
N-cyclopentyl-4-[[(2R)-2-ethylpiperidin-1-ium-1-yl]methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 7540170
N-cyclopentyl-5-hydroxy-2-methyl-4-(morpholin-4-ylmethyl)-1-benzofuran-3-carboxamide
CID 7540208
N-cyclopentyl-4-[(2-ethylpiperidin-1-yl)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide
CID 18593788
N-cyclohexyl-2-methyl-5-[(2-methylpropan-2-yl)oxy]-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 139314089
methyl 5-hydroxy-2-methyl-4-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-carboxylate
CID 16800660
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
N-cyclohexyl-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 961960
(4-chlorophenyl)-[4-[(dipropylamino)methyl]-5-hydroxy-2-methyl-1-benzofuran-3-yl]methanone
CID 1423300
5-hydroxy-2-methyl-N-(1-methylpiperidin-4-yl)-1-benzofuran-3-carboxamide
CID 163380246
N-benzyl-5-hydroxy-2-methyl-4-[[(2S)-2-methylpiperidin-1-yl]methyl]-1-benzofuran-3-carboxamide
CID 7540060
N-benzyl-5-hydroxy-2-methyl-4-[(4-methylpiperidin-1-ium-1-yl)methyl]-1-benzofuran-3-carboxamide
CID 7540164

Frequently Asked Questions

What is the IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide (CID 7540345) is 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is C=CCN(CC=C)Cc1c(O)ccc2oc(C)c(C(=O)NC3CCCC3)c12.
What is the InChIKey of 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
The InChIKey is YOHDJYMXYQYNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-12-24(13-5-2)14-17-18(25)10-11-19-21(17)20(15(3)27-19)22(26)23-16-8-6-7-9-16/h4-5,10-11,16,25H,1-2,6-9,12-14H2,3H3,(H,23,26).
What are the key properties of 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide?
4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide has a molecular weight of 368.48 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis(prop-2-enyl)amino]methyl]-N-cyclopentyl-5-hydroxy-2-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 7540345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).