2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol

C20H25N3OS — CID 46962096

IUPAC2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccc(C)s2)c1
InChIInChI=1S/C20H25N3OS/c1-16-4-7-20(24)18(12-16)13-23(14-19-6-5-17(2)25-19)10-3-9-22-11-8-21-15-22/h4-8,11-12,15,24H,3,9-10,13-14H2,1-2H3
InChIKeyYLNSCWWBPKOFBC-UHFFFAOYSA-N
MW355.51 g/mol
LogP4.36
Rot. Bonds8

About 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol

2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol (PubChem CID 46962096) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol
PubChem CID46962096
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccc(C)s2)c1
InChIInChI=1S/C20H25N3OS/c1-16-4-7-20(24)18(12-16)13-23(14-19-6-5-17(2)25-19)10-3-9-22-11-8-21-15-22/h4-8,11-12,15,24H,3,9-10,13-14H2,1-2H3
InChIKeyYLNSCWWBPKOFBC-UHFFFAOYSA-N
XLogP4.36
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol (CID 46962096) is 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol is Cc1ccc(O)c(CN(CCCn2ccnc2)Cc2ccc(C)s2)c1.
What is the InChIKey of 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol?
The InChIKey is YLNSCWWBPKOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c1-16-4-7-20(24)18(12-16)13-23(14-19-6-5-17(2)25-19)10-3-9-22-11-8-21-15-22/h4-8,11-12,15,24H,3,9-10,13-14H2,1-2H3.
What are the key properties of 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol?
2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol has a molecular weight of 355.51 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-imidazol-1-ylpropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 46962096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).