2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol

C23H30N4O3 — CID 101097369

IUPAC2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol
SMILESCn1ccnc1CN(CCN(CCO)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C23H30N4O3/c1-25-11-10-24-23(25)18-27(17-20-7-3-5-9-22(20)30)13-12-26(14-15-28)16-19-6-2-4-8-21(19)29/h2-11,28-30H,12-18H2,1H3
InChIKeyLCGFSTOLSHDULY-UHFFFAOYSA-N
MW410.52 g/mol
LogP2.33
Rot. Bonds11

About 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol

2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol (PubChem CID 101097369) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol
PubChem CID101097369
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Name2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol
SMILESCn1ccnc1CN(CCN(CCO)Cc1ccccc1O)Cc1ccccc1O
InChIInChI=1S/C23H30N4O3/c1-25-11-10-24-23(25)18-27(17-20-7-3-5-9-22(20)30)13-12-26(14-15-28)16-19-6-2-4-8-21(19)29/h2-11,28-30H,12-18H2,1H3
InChIKeyLCGFSTOLSHDULY-UHFFFAOYSA-N
XLogP2.33
TPSA84.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol?
The IUPAC name of 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol (CID 101097369) is 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol is Cn1ccnc1CN(CCN(CCO)Cc1ccccc1O)Cc1ccccc1O.
What is the InChIKey of 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol?
The InChIKey is LCGFSTOLSHDULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-25-11-10-24-23(25)18-27(17-20-7-3-5-9-22(20)30)13-12-26(14-15-28)16-19-6-2-4-8-21(19)29/h2-11,28-30H,12-18H2,1H3.
What are the key properties of 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol?
2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol has a molecular weight of 410.52 g/mol, XLogP of 2.33, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-hydroxyethyl-[2-[(2-hydroxyphenyl)methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]amino]methyl]phenol is sourced from PubChem (CID 101097369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).