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

C31H36N4O3 — CID 18405403

IUPAC3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCN(C)c1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H36N4O3/c1-35(2)26-9-4-3-8-24(26)28-33-25(10-11-31-16-19-12-20(17-31)14-21(13-19)18-31)27(34-28)29(36)32-23-7-5-6-22(15-23)30(37)38/h3-9,15,19-21H,10-14,16-18H2,1-2H3,(H,32,36)(H,33,34)(H,37,38)
InChIKeyKVBFRENZRWOJID-UHFFFAOYSA-N
MW512.65 g/mol
LogP6.24
Rot. Bonds8

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

3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid (PubChem CID 18405403) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
PubChem CID18405403
Molecular FormulaC31H36N4O3
Molecular Weight512.65 g/mol
Exact Mass512.28
IUPAC Name3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid
SMILESCN(C)c1ccccc1-c1nc(C(=O)Nc2cccc(C(=O)O)c2)c(CCC23CC4CC(CC(C4)C2)C3)[nH]1
InChIInChI=1S/C31H36N4O3/c1-35(2)26-9-4-3-8-24(26)28-33-25(10-11-31-16-19-12-20(17-31)14-21(13-19)18-31)27(34-28)29(36)32-23-7-5-6-22(15-23)30(37)38/h3-9,15,19-21H,10-14,16-18H2,1-2H3,(H,32,36)(H,33,34)(H,37,38)
InChIKeyKVBFRENZRWOJID-UHFFFAOYSA-N
XLogP6.24
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid (CID 18405403) is 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid is CN(C)c1ccccc1-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-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
The InChIKey is KVBFRENZRWOJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-35(2)26-9-4-3-8-24(26)28-33-25(10-11-31-16-19-12-20(17-31)14-21(13-19)18-31)27(34-28)29(36)32-23-7-5-6-22(15-23)30(37)38/h3-9,15,19-21H,10-14,16-18H2,1-2H3,(H,32,36)(H,33,34)(H,37,38).
What are the key properties of 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid?
3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid has a molecular weight of 512.65 g/mol, XLogP of 6.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-(1-adamantyl)ethyl]-2-[2-(dimethylamino)phenyl]-1H-imidazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 18405403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).