N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

C29H36N4O3 — CID 68652058

IUPACN-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N
InChIInChI=1S/C29H36N4O3/c1-19(2)36-26-12-11-22(16-23(26)17-30)27(35)31-24(13-14-34)15-20-7-9-21(10-8-20)25-18-33(6)28(32-25)29(3,4)5/h7-12,16,18-19,24,34H,13-15H2,1-6H3,(H,31,35)
InChIKeyGBNWWQRAXQVMBP-UHFFFAOYSA-N
MW488.63 g/mol
LogP4.77
Rot. Bonds9

About N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (PubChem CID 68652058) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
PubChem CID68652058
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC NameN-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N
InChIInChI=1S/C29H36N4O3/c1-19(2)36-26-12-11-22(16-23(26)17-30)27(35)31-24(13-14-34)15-20-7-9-21(10-8-20)25-18-33(6)28(32-25)29(3,4)5/h7-12,16,18-19,24,34H,13-15H2,1-6H3,(H,31,35)
InChIKeyGBNWWQRAXQVMBP-UHFFFAOYSA-N
XLogP4.77
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-cyano-N-[(2S)-1-[4-[1-ethyl-2-(3-hydroxypentan-3-yl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 11620744
3-cyano-N-[(2S)-1-[4-[2-[ethoxy(hydroxy)methyl]-1-(2-hydroxyethyl)imidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-4-propan-2-yloxybenzamide
CID 143461399
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-(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-(8-chloroimidazo[1,2-a]pyridin-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652284
3-cyano-N-[(2S)-4-hydroxy-1-[4-(8-phenylimidazo[1,2-a]pyridin-2-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide;methane
CID 161057370
N-[1-[4-(2-acetyl-5-methyl-1H-imidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 69211519
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
N-[1-[4-(5-butyl-1-methyl-1,2,4-triazol-3-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651809
N-[1-[4-[2-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The IUPAC name of N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide (CID 68652058) is N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(=O)NC(CCO)Cc2ccc(-c3cn(C)c(C(C)(C)C)n3)cc2)cc1C#N.
What is the InChIKey of N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
The InChIKey is GBNWWQRAXQVMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(2)36-26-12-11-22(16-23(26)17-30)27(35)31-24(13-14-34)15-20-7-9-21(10-8-20)25-18-33(6)28(32-25)29(3,4)5/h7-12,16,18-19,24,34H,13-15H2,1-6H3,(H,31,35).
What are the key properties of N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide?
N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide has a molecular weight of 488.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide is sourced from PubChem (CID 68652058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).