[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol

C28H39N5O4 — CID 70996687

IUPAC[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
SMILESCCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN1CCNCC1
InChIInChI=1S/C28H39N5O4/c1-2-35-25-10-8-21(18-26(25)36-17-5-14-32-15-12-29-13-16-32)19-30-28-31-23-6-3-4-7-24(23)33(28)27-11-9-22(20-34)37-27/h3-4,6-8,10,18,22,27,29,34H,2,5,9,11-17,19-20H2,1H3,(H,30,31)/t22-,27+/m0/s1
InChIKeyJWNZSCRGFLFZRD-WXVAWEFUSA-N
MW509.65 g/mol
LogP3.39
Rot. Bonds12

About [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol

[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol (PubChem CID 70996687) has the molecular formula C28H39N5O4 and a molecular weight of 509.65 g/mol. Its IUPAC name is [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
PubChem CID70996687
Molecular FormulaC28H39N5O4
Molecular Weight509.65 g/mol
Exact Mass509.30
IUPAC Name[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
SMILESCCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN1CCNCC1
InChIInChI=1S/C28H39N5O4/c1-2-35-25-10-8-21(18-26(25)36-17-5-14-32-15-12-29-13-16-32)19-30-28-31-23-6-3-4-7-24(23)33(28)27-11-9-22(20-34)37-27/h3-4,6-8,10,18,22,27,29,34H,2,5,9,11-17,19-20H2,1H3,(H,30,31)/t22-,27+/m0/s1
InChIKeyJWNZSCRGFLFZRD-WXVAWEFUSA-N
XLogP3.39
TPSA93.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[2-ethoxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-3-phenylpropanamide
CID 70996742
2-[3-[2-hydroxy-5-[[[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]phenoxy]propylamino]-2-methylpropanamide
CID 70996761
[(2S,5R)-5-[5,6-dichloro-2-[(4-phenylphenyl)methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol
CID 70996653
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-7-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989150
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
[3-ethoxy-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methanamine
CID 61493596
1-[3-[[2-[[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]amino]methyl]-1-benzothiophen-6-yl]oxy]propyl]piperidine-4-carboxamide
CID 11989151
2-(3,4-diethoxyphenyl)-1-[4-(1-methylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375629
(2R,4R,5R)-2-[2-[[3-[4-[bis(hydroxymethyl)amino]butoxy]-4-[difluoro(phenyl)methyl]phenyl]methylamino]benzimidazol-1-yl]-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
CID 25113084
1-[(4S)-4-(4-butoxy-3-ethoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]ethanone
CID 92698637
1-[3-(4-methoxy-3-propoxyphenyl)propyl]piperazine
CID 82160590
N-[(3,4-dimethoxyphenyl)methyl]-1-ethylbenzimidazol-2-amine
CID 937788

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The IUPAC name of [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol (CID 70996687) is [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The canonical SMILES for [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol is CCOc1ccc(CNc2nc3ccccc3n2[C@H]2CC[C@@H](CO)O2)cc1OCCCN1CCNCC1.
What is the InChIKey of [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
The InChIKey is JWNZSCRGFLFZRD-WXVAWEFUSA-N. The full InChI is InChI=1S/C28H39N5O4/c1-2-35-25-10-8-21(18-26(25)36-17-5-14-32-15-12-29-13-16-32)19-30-28-31-23-6-3-4-7-24(23)33(28)27-11-9-22(20-34)37-27/h3-4,6-8,10,18,22,27,29,34H,2,5,9,11-17,19-20H2,1H3,(H,30,31)/t22-,27+/m0/s1.
What are the key properties of [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol?
[(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol has a molecular weight of 509.65 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[2-[[4-ethoxy-3-(3-piperazin-1-ylpropoxy)phenyl]methylamino]benzimidazol-1-yl]oxolan-2-yl]methanol is sourced from PubChem (CID 70996687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).