4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one

C21H27N3O4 — CID 44583033

IUPAC4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
InChIKeyPBDMWGSHTOZGOM-HNNXBMFYSA-N
MW385.46 g/mol
LogP2.22
Rot. Bonds9

About 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one

4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 44583033) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID44583033
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCOc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1
InChIInChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1
InChIKeyPBDMWGSHTOZGOM-HNNXBMFYSA-N
XLogP2.22
TPSA99.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-((1,1-Dimethylethyl)amino)-2-hydroxypropoxy)-1,3-dihydro-2H-benzimidazol-2-one
CID 2687
2H-Benzimidazol-2-one, 4-((2S)-3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)-1,3-dihydro-
CID 6603756
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazol-2-one
CID 9817253
4-(2-Benzylamino-ethoxy)-1,3-dihydro-benzoimidazole-2-thione
CID 9817774
8-(Benzylamino-methyl)-3,6,7,8-tetrahydro-1H-chromeno[7,8-d]imidazol-2-one
CID 9948584
1-[4-[(2S)-3-hydroxy-2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]propyl]phenyl]-3-(3-methoxyphenyl)urea
CID 10298567
4-(3-(tert-butylamino)-2-hydroxypropoxy)-1H-benzo[d]imidazol-2(3H)-one hydrochloride
CID 11957517
(R)-8-(Benzylamino-methyl)-3,6,7,8-tetrahydro-1H-chromeno[7,8-d]imidazol-2-one
CID 9861459
1-{2-Dimethylamino-6-[3-(4-phenyl-piperidin-1-yl)-propoxy]-phenyl}-3-pentyl-urea
CID 9982006
1-[2-Dimethylamino-6-(3-phenethylamino-propoxy)-phenyl]-3-pentyl-urea
CID 10477575
(S)-8-(Benzylamino-methyl)-3,6,7,8-tetrahydro-1H-chromeno[7,8-d]imidazol-2-one
CID 10470579
4-(3,5-dimethylphenoxy)-3-ethyl-1H-benzimidazol-2-one
CID 146001248

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one (CID 44583033) is 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one is COc1ccc(CC(C)(C)NC[C@H](O)COc2cccc3[nH]c(=O)[nH]c23)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is PBDMWGSHTOZGOM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-21(2,11-14-7-9-16(27-3)10-8-14)22-12-15(25)13-28-18-6-4-5-17-19(18)24-20(26)23-17/h4-10,15,22,25H,11-13H2,1-3H3,(H2,23,24,26)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one?
4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 44583033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).