ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate

C24H30N4O5 — CID 10204492

IUPACethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-32-23(30)16-6-8-18(9-7-16)28-12-10-17(11-13-28)25-14-19(29)15-33-21-5-3-4-20-22(21)27-24(31)26-20/h3-9,17,19,25,29H,2,10-15H2,1H3,(H2,26,27,31)/t19-/m0/s1
InChIKeyLVXUUDYIGGVVSC-IBGZPJMESA-N
MW454.53 g/mol
LogP2.03
Rot. Bonds9

About ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate

ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate (PubChem CID 10204492) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate
PubChem CID10204492
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-32-23(30)16-6-8-18(9-7-16)28-12-10-17(11-13-28)25-14-19(29)15-33-21-5-3-4-20-22(21)27-24(31)26-20/h3-9,17,19,25,29H,2,10-15H2,1H3,(H2,26,27,31)/t19-/m0/s1
InChIKeyLVXUUDYIGGVVSC-IBGZPJMESA-N
XLogP2.03
TPSA119.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 4-({[4-(3-methoxyphenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 2212346
N''-[5-(4-{4-[(S)-2-Hydroxy-3-(2-oxo-2,3-dihydro-1H-benzoimidazol-4-yloxy)-propylamino]-piperidin-1-yl}-benzylidene)-4-oxo-4,5-dihydro-thiazol-2-yl]-N,N-dimethyl-guanidine
CID 44386630
N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]-3-piperidin-1-ylbenzamide
CID 46228665
3-fluoro-5-morpholin-4-yl-N-[3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]phenyl]benzamide
CID 46228945
N-(1,3-dimethyl-2-oxo-6-propan-2-yloxybenzimidazol-5-yl)-2-(2-hydroxyethoxy)benzamide
CID 127044825
Ethyl 4-({[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}amino)benzoate
CID 3823176
Methyl 3-{[(3-methoxyphenyl)carbamoyl]amino}-4-(morpholin-4-YL)benzoate
CID 4373353
4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]benzoic acid
CID 44420427
4-[4-[2-[[(2S)-2-hydroxy-3-[(3-methyl-2-oxo-1H-benzimidazol-4-yl)oxy]propyl]amino]propyl]phenoxy]benzoic acid
CID 44420447
N-[3-(2-hydroxyethyl)-1-methyl-2-oxo-6-propan-2-yloxybenzimidazol-5-yl]-2-methoxybenzamide
CID 127044045
4-[4-[2-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]ethyl]anilino]-N-octylpiperidine-1-carboxamide
CID 23381343
WO2022076495, Example 30
CID 163200505

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate (CID 10204492) is ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate is CCOC(=O)c1ccc(N2CCC(NC[C@H](O)COc3cccc4[nH]c(=O)[nH]c34)CC2)cc1.
What is the InChIKey of ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate?
The InChIKey is LVXUUDYIGGVVSC-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-32-23(30)16-6-8-18(9-7-16)28-12-10-17(11-13-28)25-14-19(29)15-33-21-5-3-4-20-22(21)27-24(31)26-20/h3-9,17,19,25,29H,2,10-15H2,1H3,(H2,26,27,31)/t19-/m0/s1.
What are the key properties of ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate?
ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate has a molecular weight of 454.53 g/mol, XLogP of 2.03, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(2S)-2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]piperidin-1-yl]benzoate is sourced from PubChem (CID 10204492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).