4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride

C19H24ClN3O4 — CID 159320270

IUPAC4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCc1ccc(OCC(O)CNCCOc2ccccc2)c2[nH]c(=O)[nH]c12.Cl
InChIInChI=1S/C19H23N3O4.ClH/c1-13-7-8-16(18-17(13)21-19(24)22-18)26-12-14(23)11-20-9-10-25-15-5-3-2-4-6-15;/h2-8,14,20,23H,9-12H2,1H3,(H2,21,22,24);1H
InChIKeyLDRCBYJZEPMRGO-UHFFFAOYSA-N
MW393.87 g/mol
LogP1.99
Rot. Bonds9

About 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride

4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride (PubChem CID 159320270) has the molecular formula C19H24ClN3O4 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride.

Molecular Properties

Compound Name4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
PubChem CID159320270
Molecular FormulaC19H24ClN3O4
Molecular Weight393.87 g/mol
Exact Mass393.15
IUPAC Name4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride
SMILESCc1ccc(OCC(O)CNCCOc2ccccc2)c2[nH]c(=O)[nH]c12.Cl
InChIInChI=1S/C19H23N3O4.ClH/c1-13-7-8-16(18-17(13)21-19(24)22-18)26-12-14(23)11-20-9-10-25-15-5-3-2-4-6-15;/h2-8,14,20,23H,9-12H2,1H3,(H2,21,22,24);1H
InChIKeyLDRCBYJZEPMRGO-UHFFFAOYSA-N
XLogP1.99
TPSA99.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[2-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]ethoxy]phenoxy]acetate
CID 15034338
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CID 57317823
2-[4-[2-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]ethoxy]phenoxy]acetic acid;hydrochloride
CID 54585701
1-(2,3-diaminophenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 150763746
N-ethyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 15174918
2-[2-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]acetamide
CID 70440804
2-[3-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenoxy]-N-methylacetamide
CID 15174968
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
1-[4-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethoxy]phenyl]pentan-2-one
CID 23169489
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841
1-(2,3-diamino-4-methylphenoxy)-3-[2-(2-prop-2-enoxyphenoxy)ethylamino]propan-2-ol
CID 57138530

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The IUPAC name of 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride (CID 159320270) is 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride.
What is the SMILES notation for 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The canonical SMILES for 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride is Cc1ccc(OCC(O)CNCCOc2ccccc2)c2[nH]c(=O)[nH]c12.Cl.
What is the InChIKey of 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
The InChIKey is LDRCBYJZEPMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4.ClH/c1-13-7-8-16(18-17(13)21-19(24)22-18)26-12-14(23)11-20-9-10-25-15-5-3-2-4-6-15;/h2-8,14,20,23H,9-12H2,1H3,(H2,21,22,24);1H.
What are the key properties of 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride?
4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride has a molecular weight of 393.87 g/mol, XLogP of 1.99, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(2-phenoxyethylamino)propoxy]-7-methyl-1,3-dihydrobenzimidazol-2-one;hydrochloride is sourced from PubChem (CID 159320270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).