(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol

C22H31N3O2 — CID 129477809

IUPAC(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cccc(OC[C@H](O)CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)c1
InChIInChI=1S/C22H31N3O2/c1-16-7-5-8-18(13-16)27-15-17(26)14-25-12-6-11-21(25)22-23-19-9-3-4-10-20(19)24(22)2/h5,7-8,13,17,21,26H,3-4,6,9-12,14-15H2,1-2H3/t17-,21-/m1/s1
InChIKeyYBONGQSSUMOTTH-DYESRHJHSA-N
MW369.51 g/mol
LogP3.18
Rot. Bonds6

About (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol

(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol (PubChem CID 129477809) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol
PubChem CID129477809
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol
SMILESCc1cccc(OC[C@H](O)CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)c1
InChIInChI=1S/C22H31N3O2/c1-16-7-5-8-18(13-16)27-15-17(26)14-25-12-6-11-21(25)22-23-19-9-3-4-10-20(19)24(22)2/h5,7-8,13,17,21,26H,3-4,6,9-12,14-15H2,1-2H3/t17-,21-/m1/s1
InChIKeyYBONGQSSUMOTTH-DYESRHJHSA-N
XLogP3.18
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 129338591
(1S)-1-(2-fluorophenyl)-2-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]ethanol
CID 129477556
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
1-(3-methylphenoxy)-3-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-2-ol
CID 110898554
1-(2,6-dimethylpiperidin-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 4728819
1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 127975036
2-[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]-N-(1-thiophen-2-ylethyl)acetamide
CID 128965274
(2R)-1-(4-fluorophenoxy)-3-[(2S)-2-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol
CID 129477859
3-benzyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128967394
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
1-cyclobutyl-2-(3-methylphenoxy)ethanol
CID 117245576
(2S)-1-(4-methylphenoxy)-3-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]propan-2-ol
CID 95610213

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol (CID 129477809) is (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol is Cc1cccc(OC[C@H](O)CN2CCC[C@@H]2c2nc3c(n2C)CCCC3)c1.
What is the InChIKey of (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol?
The InChIKey is YBONGQSSUMOTTH-DYESRHJHSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-16-7-5-8-18(13-16)27-15-17(26)14-25-12-6-11-21(25)22-23-19-9-3-4-10-20(19)24(22)2/h5,7-8,13,17,21,26H,3-4,6,9-12,14-15H2,1-2H3/t17-,21-/m1/s1.
What are the key properties of (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol?
(2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol has a molecular weight of 369.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-methylphenoxy)-3-[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]propan-2-ol is sourced from PubChem (CID 129477809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).