3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid

C26H33N3O3 — CID 11539356

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C26H33N3O3/c1-15(2)23-28-21(6-7-26-12-16-8-17(13-26)10-18(9-16)14-26)22(29-23)24(30)27-20-5-3-4-19(11-20)25(31)32/h3-5,11,15-18H,6-10,12-14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyQOJWXDYKUJUWOW-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.63
Rot. Bonds7

About 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid

3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 11539356) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID11539356
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C26H33N3O3/c1-15(2)23-28-21(6-7-26-12-16-8-17(13-26)10-18(9-16)14-26)22(29-23)24(30)27-20-5-3-4-19(11-20)25(31)32/h3-5,11,15-18H,6-10,12-14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32)
InChIKeyQOJWXDYKUJUWOW-UHFFFAOYSA-N
XLogP5.63
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid with MolForge

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Related Compounds

3-{[5-(adamantan-1-yloxymethyl)-2-cyclohexyl-1H-imidazole-4-carbonyl]-amino}-benzoic acid
CID 9832467
3-[[5-(1-adamantyloxymethyl)-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11498528
5-[[5-[2-(1-adamantyl)ethyl]-2-(1-methylcyclohexyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11555184
3-[[5-(cycloheptylmethyl)-2-naphthalen-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 9869202
3-[[5-(2-cyclohexylethyl)-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11495719
5-[[5-[2-(1-adamantyl)ethyl]-2-(2,4,6-trimethylphenyl)-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
CID 11497371
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-(dimethylamino)benzoic acid
CID 11505870
5-[[5-[2-(1-adamantyl)ethyl]-2-(2-methylphenyl)-1H-imidazole-4-carbonyl]amino]-2-fluorobenzoic acid
CID 11511706
3-[[5-[2-(1-adamantyl)ethyl]-2-(1-bicyclo[2.2.2]octanyl)-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11513177
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopentyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11518283
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclohexyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11540160
3-[[5-[2-(1-adamantyl)ethyl]-2-cyclopropyl-1H-imidazole-4-carbonyl]amino]benzoic acid
CID 11541870

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 11539356) is 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid is CC(C)c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1.
What is the InChIKey of 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is QOJWXDYKUJUWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-15(2)23-28-21(6-7-26-12-16-8-17(13-26)10-18(9-16)14-26)22(29-23)24(30)27-20-5-3-4-19(11-20)25(31)32/h3-5,11,15-18H,6-10,12-14H2,1-2H3,(H,27,30)(H,28,29)(H,31,32).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 435.57 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-propan-2-yl-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 11539356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).