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

C28H32N4O3 — CID 68651912

IUPAC3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESC=C(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)cn1C
InChIInChI=1S/C28H32N4O3/c1-18(2)27-31-25(17-32(27)5)21-8-6-20(7-9-21)14-24(12-13-33)30-28(34)22-10-11-26(35-19(3)4)23(15-22)16-29/h6-11,15,17,19,24,33H,1,12-14H2,2-5H3,(H,30,34)
InChIKeyPAGGGCDHMINTGC-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.50
Rot. Bonds10

About 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

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 (PubChem CID 68651912) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
PubChem CID68651912
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Name3-cyano-N-[4-hydroxy-1-[4-(1-methyl-2-prop-1-en-2-ylimidazol-4-yl)phenyl]butan-2-yl]-4-propan-2-yloxybenzamide
SMILESC=C(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)cn1C
InChIInChI=1S/C28H32N4O3/c1-18(2)27-31-25(17-32(27)5)21-8-6-20(7-9-21)14-24(12-13-33)30-28(34)22-10-11-26(35-19(3)4)23(15-22)16-29/h6-11,15,17,19,24,33H,1,12-14H2,2-5H3,(H,30,34)
InChIKeyPAGGGCDHMINTGC-UHFFFAOYSA-N
XLogP4.50
TPSA100.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68652058
N-[1-[4-(2-acetyl-1-methylimidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 67277848
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-(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)-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)-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-(1-aminoethyl)-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 70973511
N-[1-[4-(2-acetyl-5-methyl-1H-imidazol-4-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 69211519
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-(4-tert-butyl-5-methyl-1H-imidazol-2-yl)phenyl]-4-hydroxybutan-2-yl]-3-cyano-4-propan-2-yloxybenzamide
CID 68651501
N-[(2S)-1-[4-[2-[(1R,2S)-1-acetamido-2-hydroxypropyl]-1-methylimidazol-4-yl]phenyl]-4-hydroxybutan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 23630050

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1nc(-c2ccc(CC(CCO)NC(=O)c3ccc(OC(C)C)c(C#N)c3)cc2)cn1C.
What is the InChIKey of 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?
The InChIKey is PAGGGCDHMINTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-18(2)27-31-25(17-32(27)5)21-8-6-20(7-9-21)14-24(12-13-33)30-28(34)22-10-11-26(35-19(3)4)23(15-22)16-29/h6-11,15,17,19,24,33H,1,12-14H2,2-5H3,(H,30,34).
What are the key properties of 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?
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 has a molecular weight of 472.59 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68651912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).