1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol

C19H20ClN3O2 — CID 2858826

IUPAC1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/b21-19+
InChIKeyUIEXGTBWIWQHIP-XUTLUUPISA-N
MW357.84 g/mol
LogP3.20
Rot. Bonds7

About 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol

1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol (PubChem CID 2858826) has the molecular formula C19H20ClN3O2 and a molecular weight of 357.84 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
PubChem CID2858826
Molecular FormulaC19H20ClN3O2
Molecular Weight357.84 g/mol
Exact Mass357.12
IUPAC Name1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol
SMILES[H]/N=c1\n(CC=C)c2ccccc2n1CC(O)COc1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/b21-19+
InChIKeyUIEXGTBWIWQHIP-XUTLUUPISA-N
XLogP3.20
TPSA63.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(4-chlorophenoxy)-3-(3-ethyl-2-iminobenzimidazol-1-yl)propan-2-ol
CID 828194
(2R)-1-(4-chlorophenoxy)-3-(2-imino-3-propylbenzimidazol-1-yl)propan-2-ol
CID 1118373
1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 658293
(4-chlorophenyl) 2-(2-imino-3-prop-2-enylbenzimidazol-1-yl)acetate
CID 4527020
(2R)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745112
(2S)-1-(2-imino-3-methylbenzimidazol-1-yl)-3-phenoxypropan-2-ol
CID 745110
1-(2-imino-3-methylbenzimidazol-1-yl)-3-(4-methylphenoxy)propan-2-ol
CID 2947210
(2S)-1-(3-butyl-2-iminobenzimidazol-1-yl)-3-(4-methoxyphenoxy)propan-2-ol
CID 28593377
1-[3-[(4-bromophenyl)methyl]-2-iminobenzimidazol-1-yl]-3-(4-fluorophenoxy)propan-2-ol
CID 46241494
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine
CID 798717
(2S)-1-(3-benzyl-2-iminobenzimidazol-1-yl)-3-(2,4-dichlorophenoxy)propan-2-ol
CID 1306397
1-[2-(4-methoxyphenoxy)ethyl]-3-prop-2-enylbenzimidazol-2-imine;hydrobromide
CID 2916413

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol?
The IUPAC name of 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol (CID 2858826) is 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol?
The canonical SMILES for 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol is [H]/N=c1\n(CC=C)c2ccccc2n1CC(O)COc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol?
The InChIKey is UIEXGTBWIWQHIP-XUTLUUPISA-N. The full InChI is InChI=1S/C19H20ClN3O2/c1-2-11-22-17-5-3-4-6-18(17)23(19(22)21)12-15(24)13-25-16-9-7-14(20)8-10-16/h2-10,15,21,24H,1,11-13H2/b21-19+.
What are the key properties of 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol?
1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol has a molecular weight of 357.84 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenoxy)-3-(2-imino-3-prop-2-enylbenzimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 2858826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).