[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate

C30H36N4O4 — CID 69490849

IUPAC[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate
SMILESCC(=O)NC(CCOC(=O)c1ccc(OC(C)C)c(C#N)c1)Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C30H36N4O4/c1-19(2)38-27-12-11-23(16-24(27)17-31)28(36)37-14-13-25(33-20(3)35)15-21-7-9-22(10-8-21)26-18-32-29(34-26)30(4,5)6/h7-12,16,18-19,25H,13-15H2,1-6H3,(H,32,34)(H,33,35)
InChIKeyJEUSRLTXTKRMOB-UHFFFAOYSA-N
MW516.64 g/mol
LogP5.33
Rot. Bonds10

About [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate

[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate (PubChem CID 69490849) has the molecular formula C30H36N4O4 and a molecular weight of 516.64 g/mol. Its IUPAC name is [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate
PubChem CID69490849
Molecular FormulaC30H36N4O4
Molecular Weight516.64 g/mol
Exact Mass516.27
IUPAC Name[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate
SMILESCC(=O)NC(CCOC(=O)c1ccc(OC(C)C)c(C#N)c1)Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1
InChIInChI=1S/C30H36N4O4/c1-19(2)38-27-12-11-23(16-24(27)17-31)28(36)37-14-13-25(33-20(3)35)15-21-7-9-22(10-8-21)26-18-32-29(34-26)30(4,5)6/h7-12,16,18-19,25H,13-15H2,1-6H3,(H,32,34)(H,33,35)
InChIKeyJEUSRLTXTKRMOB-UHFFFAOYSA-N
XLogP5.33
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]-3-hydroxypropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 11518427
N-[1-[4-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651501
N-[1-[4-(2-acetyl-5-methyl-1H-imidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 69211519
3-cyano-N-[3-hydroxy-4-[4-[2-(3-oxopropyl)-1H-imidazol-5-yl]phenyl]butyl]-4-propan-2-yloxybenzamide
CID 87735385
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
5-(3-cyano-4-propan-2-yloxyphenyl)-1H-imidazole-2-carboxylic acid
CID 162676077
tert-butyl N-[3-[2-tert-butyl-4-[4-[(2S)-2-[(3-cyano-4-propan-2-yloxybenzoyl)amino]-4-hydroxybutyl]phenyl]pyrrol-1-yl]propyl]carbamate
CID 59823414
3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
CID 68651912
N-[1-[4-(8-bromoimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652012
N-[1-[4-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652284
4-(2-tert-butyl-1H-imidazol-5-yl)benzamide
CID 59836529
N-[5-amino-1-[4-[8-(1-hydroxyethyl)imidazo[1,2-a]pyridin-2-yl]phenyl]-5-oxopentan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651185

Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate?
The IUPAC name of [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate (CID 69490849) is [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate.
What is the SMILES notation for [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate?
The canonical SMILES for [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate is CC(=O)NC(CCOC(=O)c1ccc(OC(C)C)c(C#N)c1)Cc1ccc(-c2cnc(C(C)(C)C)[nH]2)cc1.
What is the InChIKey of [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate?
The InChIKey is JEUSRLTXTKRMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4/c1-19(2)38-27-12-11-23(16-24(27)17-31)28(36)37-14-13-25(33-20(3)35)15-21-7-9-22(10-8-21)26-18-32-29(34-26)30(4,5)6/h7-12,16,18-19,25H,13-15H2,1-6H3,(H,32,34)(H,33,35).
What are the key properties of [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate?
[3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate has a molecular weight of 516.64 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4-[4-(2-tert-butyl-1H-imidazol-5-yl)phenyl]butyl] 3-cyano-4-propan-2-yloxybenzoate is sourced from PubChem (CID 69490849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).