2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

C23H36N4O — CID 135094228

IUPAC2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCc1cc(CN2CCC(C)CC2)c(C)c(CN(CCO)Cc2cnc(C)[nH]2)c1
InChIInChI=1S/C23H36N4O/c1-17-5-7-26(8-6-17)14-21-11-18(2)12-22(19(21)3)15-27(9-10-28)16-23-13-24-20(4)25-23/h11-13,17,28H,5-10,14-16H2,1-4H3,(H,24,25)
InChIKeyXKDPTBKOHNIYNT-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.56
Rot. Bonds8

About 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol

2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (PubChem CID 135094228) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
PubChem CID135094228
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol
SMILESCc1cc(CN2CCC(C)CC2)c(C)c(CN(CCO)Cc2cnc(C)[nH]2)c1
InChIInChI=1S/C23H36N4O/c1-17-5-7-26(8-6-17)14-21-11-18(2)12-22(19(21)3)15-27(9-10-28)16-23-13-24-20(4)25-23/h11-13,17,28H,5-10,14-16H2,1-4H3,(H,24,25)
InChIKeyXKDPTBKOHNIYNT-UHFFFAOYSA-N
XLogP3.56
TPSA55.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The IUPAC name of 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol (CID 135094228) is 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol.
What is the SMILES notation for 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The canonical SMILES for 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is Cc1cc(CN2CCC(C)CC2)c(C)c(CN(CCO)Cc2cnc(C)[nH]2)c1.
What is the InChIKey of 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
The InChIKey is XKDPTBKOHNIYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-17-5-7-26(8-6-17)14-21-11-18(2)12-22(19(21)3)15-27(9-10-28)16-23-13-24-20(4)25-23/h11-13,17,28H,5-10,14-16H2,1-4H3,(H,24,25).
What are the key properties of 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol?
2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol has a molecular weight of 384.57 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-dimethyl-3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl-[(2-methyl-1H-imidazol-5-yl)methyl]amino]ethanol is sourced from PubChem (CID 135094228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).