4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol

C18H21N3O3 — CID 110176675

IUPAC4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESOc1ccc(C(O)CNCCCn2cnc3ccccc32)cc1O
InChIInChI=1S/C18H21N3O3/c22-16-7-6-13(10-17(16)23)18(24)11-19-8-3-9-21-12-20-14-4-1-2-5-15(14)21/h1-2,4-7,10,12,18-19,22-24H,3,8-9,11H2
InChIKeyWYDZGYUKKMYJCO-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.16
Rot. Bonds7

About 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol

4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol (PubChem CID 110176675) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
PubChem CID110176675
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol
SMILESOc1ccc(C(O)CNCCCn2cnc3ccccc32)cc1O
InChIInChI=1S/C18H21N3O3/c22-16-7-6-13(10-17(16)23)18(24)11-19-8-3-9-21-12-20-14-4-1-2-5-15(14)21/h1-2,4-7,10,12,18-19,22-24H,3,8-9,11H2
InChIKeyWYDZGYUKKMYJCO-UHFFFAOYSA-N
XLogP2.16
TPSA90.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(1R)-2-[6-[[(2S)-2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]hexylamino]-1-hydroxyethyl]benzene-1,2-diol
CID 24993924
3-(benzimidazol-1-yl)-N-(1,3-thiazol-5-ylmethyl)propan-1-amine
CID 55109662
3-(benzimidazol-1-yl)-N-(2-methoxyethyl)propan-1-amine
CID 60721061
1-[2-(benzimidazol-1-yl)ethylamino]-4-methylpentane-2,4-diol
CID 167751823
5-[[3-(benzimidazol-1-yl)propylamino]methyl]thiophene-3-carbonitrile
CID 79538680
3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 104878480
3-(benzimidazol-1-yl)-N-[(3-bromothiophen-2-yl)methyl]propan-1-amine
CID 115379810
3-(benzimidazol-1-yl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62089253
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[2-(benzimidazol-1-yl)ethyl]hexan-1-amine
CID 62563672
3-(benzimidazol-1-yl)-N-[(2S)-2-hydroxy-2-thiophen-3-ylethyl]propanamide
CID 97084541
4-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]butanenitrile;oxalic acid
CID 19069897

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol (CID 110176675) is 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol is Oc1ccc(C(O)CNCCCn2cnc3ccccc32)cc1O.
What is the InChIKey of 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol?
The InChIKey is WYDZGYUKKMYJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c22-16-7-6-13(10-17(16)23)18(24)11-19-8-3-9-21-12-20-14-4-1-2-5-15(14)21/h1-2,4-7,10,12,18-19,22-24H,3,8-9,11H2.
What are the key properties of 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol?
4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol has a molecular weight of 327.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(benzimidazol-1-yl)propylamino]-1-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 110176675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).