4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one

C23H29N3O4 — CID 20570842

IUPAC4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(OCC2CCN(CC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)c1
InChIInChI=1S/C23H29N3O4/c1-16-4-2-5-19(12-16)29-14-17-8-10-26(11-9-17)13-18(27)15-30-21-7-3-6-20-22(21)25-23(28)24-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H2,24,25,28)
InChIKeyAWFFKWFUCKRUCZ-UHFFFAOYSA-N
MW411.50 g/mol
LogP2.70
Rot. Bonds8

About 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one

4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one (PubChem CID 20570842) has the molecular formula C23H29N3O4 and a molecular weight of 411.50 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
PubChem CID20570842
Molecular FormulaC23H29N3O4
Molecular Weight411.50 g/mol
Exact Mass411.22
IUPAC Name4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one
SMILESCc1cccc(OCC2CCN(CC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)c1
InChIInChI=1S/C23H29N3O4/c1-16-4-2-5-19(12-16)29-14-17-8-10-26(11-9-17)13-18(27)15-30-21-7-3-6-20-22(21)25-23(28)24-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H2,24,25,28)
InChIKeyAWFFKWFUCKRUCZ-UHFFFAOYSA-N
XLogP2.70
TPSA90.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one with MolForge

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Related Compounds

4-[[1-[2-hydroxy-3-[(6-methyl-2H-benzotriazol-4-yl)oxy]propyl]piperidin-4-yl]methoxy]-1,3-dihydrobenzimidazol-2-one;hydrochloride
CID 70573549
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-1H-indole-2-carboxylic acid
CID 21327275
4-[2-hydroxy-3-[4-(phenoxymethyl)piperidin-1-yl]propoxy]-N,N-dimethyl-1H-indole-2-carboxamide
CID 154004811
(2S)-1-[4-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 1119168
benzoic acid;1-[[2-(hydroxymethyl)-1H-indol-4-yl]oxy]-3-[4-(phenoxymethyl)piperidin-1-yl]propan-2-ol
CID 21327281
1-(3-methylphenoxy)-3-piperazin-1-ylpropan-2-ol
CID 3095128
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methylphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162308822
1-(9H-carbazol-4-yloxy)-3-[4-[(2-methoxyphenoxy)methyl]piperidin-1-yl]propan-2-ol;hydrochloride
CID 162317183
1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-(3-methylphenoxy)propan-2-ol
CID 141041950
4-[(2R)-3-[[1-(benzenesulfonyl)piperidin-4-yl]methylamino]-2-hydroxypropoxy]-1,3-dihydrobenzimidazol-2-one
CID 70001707
(2R)-1-(1,4-diazepan-1-yl)-3-(3-methylphenoxy)propan-2-ol
CID 95067056
ethyl 1-[2-hydroxy-3-(3-methylphenoxy)propyl]pyrrolidine-3-carboxylate
CID 166256415

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one (CID 20570842) is 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one is Cc1cccc(OCC2CCN(CC(O)COc3cccc4[nH]c(=O)[nH]c34)CC2)c1.
What is the InChIKey of 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is AWFFKWFUCKRUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4/c1-16-4-2-5-19(12-16)29-14-17-8-10-26(11-9-17)13-18(27)15-30-21-7-3-6-20-22(21)25-23(28)24-20/h2-7,12,17-18,27H,8-11,13-15H2,1H3,(H2,24,25,28).
What are the key properties of 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one?
4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 411.50 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[4-[(3-methylphenoxy)methyl]piperidin-1-yl]propoxy]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 20570842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).