1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one

C26H26ClN3O2 — CID 139526861

IUPAC1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H26ClN3O2/c27-22-11-9-19(10-12-22)15-29-24-7-3-4-8-25(24)30(26(29)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-18H2
InChIKeyXMEWKIRQFJDJGN-UHFFFAOYSA-N
MW447.97 g/mol
LogP3.92
Rot. Bonds6

About 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one

1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one (PubChem CID 139526861) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one
PubChem CID139526861
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one
SMILESO=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)CN1CCc2ccccc2C1
InChIInChI=1S/C26H26ClN3O2/c27-22-11-9-19(10-12-22)15-29-24-7-3-4-8-25(24)30(26(29)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-18H2
InChIKeyXMEWKIRQFJDJGN-UHFFFAOYSA-N
XLogP3.92
TPSA50.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one (CID 139526861) is 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one is O=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)CN1CCc2ccccc2C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one?
The InChIKey is XMEWKIRQFJDJGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c27-22-11-9-19(10-12-22)15-29-24-7-3-4-8-25(24)30(26(29)32)18-23(31)17-28-14-13-20-5-1-2-6-21(20)16-28/h1-12,23,31H,13-18H2.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one?
1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one has a molecular weight of 447.97 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]benzimidazol-2-one is sourced from PubChem (CID 139526861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).