2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol

C17H25N3OS — CID 39767250

IUPAC2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol
SMILESCn1ccnc1CN(CCO)Cc1cc2c(s1)CCCCC2
InChIInChI=1S/C17H25N3OS/c1-19-8-7-18-17(19)13-20(9-10-21)12-15-11-14-5-3-2-4-6-16(14)22-15/h7-8,11,21H,2-6,9-10,12-13H2,1H3
InChIKeyUFNDRXCDADHQKA-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.74
Rot. Bonds6

About 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol

2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol (PubChem CID 39767250) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol
PubChem CID39767250
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol
SMILESCn1ccnc1CN(CCO)Cc1cc2c(s1)CCCCC2
InChIInChI=1S/C17H25N3OS/c1-19-8-7-18-17(19)13-20(9-10-21)12-15-11-14-5-3-2-4-6-16(14)22-15/h7-8,11,21H,2-6,9-10,12-13H2,1H3
InChIKeyUFNDRXCDADHQKA-UHFFFAOYSA-N
XLogP2.74
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol?
The IUPAC name of 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol (CID 39767250) is 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol is Cn1ccnc1CN(CCO)Cc1cc2c(s1)CCCCC2.
What is the InChIKey of 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol?
The InChIKey is UFNDRXCDADHQKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-19-8-7-18-17(19)13-20(9-10-21)12-15-11-14-5-3-2-4-6-16(14)22-15/h7-8,11,21H,2-6,9-10,12-13H2,1H3.
What are the key properties of 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol?
2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol has a molecular weight of 319.47 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-2-yl)methyl-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 39767250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).