2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide

C29H32N4O3 — CID 44574826

IUPAC2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3/c34-27(21-36-28-9-5-2-6-10-28)18-30-16-15-23-11-13-25(14-12-23)32-29(35)17-26-20-33(22-31-26)19-24-7-3-1-4-8-24/h1-14,20,22,27,30,34H,15-19,21H2,(H,32,35)/t27-/m0/s1
InChIKeyUEJDWANQDHVOHZ-MHZLTWQESA-N
MW484.60 g/mol
LogP3.68
Rot. Bonds13

About 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide

2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide (PubChem CID 44574826) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide
PubChem CID44574826
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC Name2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide
SMILESO=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1
InChIInChI=1S/C29H32N4O3/c34-27(21-36-28-9-5-2-6-10-28)18-30-16-15-23-11-13-25(14-12-23)32-29(35)17-26-20-33(22-31-26)19-24-7-3-1-4-8-24/h1-14,20,22,27,30,34H,15-19,21H2,(H,32,35)/t27-/m0/s1
InChIKeyUEJDWANQDHVOHZ-MHZLTWQESA-N
XLogP3.68
TPSA88.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 3-(isopropylamino)-1-(6-(1-(4-methyl-1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069765
2-(4-(1H-imidazol-1-yl)phenoxy)-N-([1,1'-biphenyl]-4-yl)acetamide
CID 4786512
N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-imidazol-1-ylbenzamide
CID 14739882
1-(4-Imidazol-1-yl-benzylamino)-3-o-tolyloxy-propan-2-ol
CID 14739892
(2S)-N-(4-cyclohexyloxyphenyl)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 45376240
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-5-phenylpentanamide
CID 45377019
N-[4-[2-[2-(1H-imidazol-5-yl)phenoxy]ethyl]phenyl]-2-phenylacetamide
CID 52912227
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56953917
(2S)-N-[4-(4-fluorophenoxy)phenyl]-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxypropanamide
CID 56954024
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]amino]-3-phenylmethoxy-N-(4-phenylmethoxyphenyl)propanamide
CID 56954025
(2S)-2-[[2-(1H-imidazol-5-yl)acetyl]-methylamino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 56954147
(2S)-2-[[2-(1-methylimidazol-4-yl)acetyl]amino]-N-(4-phenoxyphenyl)-3-phenylmethoxypropanamide
CID 67010094

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide (CID 44574826) is 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide is O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CCNC[C@H](O)COc2ccccc2)cc1.
What is the InChIKey of 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide?
The InChIKey is UEJDWANQDHVOHZ-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N4O3/c34-27(21-36-28-9-5-2-6-10-28)18-30-16-15-23-11-13-25(14-12-23)32-29(35)17-26-20-33(22-31-26)19-24-7-3-1-4-8-24/h1-14,20,22,27,30,34H,15-19,21H2,(H,32,35)/t27-/m0/s1.
What are the key properties of 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide?
2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide has a molecular weight of 484.60 g/mol, XLogP of 3.68, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylimidazol-4-yl)-N-[4-[2-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 44574826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).