3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid

C20H26N4O3 — CID 91843953

IUPAC3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid
SMILESCC(C)n1ccnc1C1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H26N4O3/c1-14(2)24-11-8-21-19(24)15-6-9-23(10-7-15)13-18(25)22-17-5-3-4-16(12-17)20(26)27/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyCEUNIWRHEVJTNJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.98
Rot. Bonds6

About 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid

3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid (PubChem CID 91843953) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid
PubChem CID91843953
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid
SMILESCC(C)n1ccnc1C1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1
InChIInChI=1S/C20H26N4O3/c1-14(2)24-11-8-21-19(24)15-6-9-23(10-7-15)13-18(25)22-17-5-3-4-16(12-17)20(26)27/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,22,25)(H,26,27)
InChIKeyCEUNIWRHEVJTNJ-UHFFFAOYSA-N
XLogP2.98
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[2-(4-aminopiperidin-1-yl)acetyl]amino]-N-cyclopropylbenzamide
CID 119908377
3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 54817049
N-(3-methylphenyl)-2-[4-[(2-propan-2-ylimidazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 90494174
N-[1-[2-(3-methylanilino)-2-oxoethyl]piperidin-4-yl]pyridine-3-carboxamide
CID 3727872
N-(3-acetylphenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81493231
2-(4-hydroxypiperidin-1-yl)-N-phenylacetamide
CID 39902294
N-(3-acetylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]acetamide
CID 52689774
3-[[2-(2,6-dimethyl-4-oxo-1-pyridinyl)acetyl]amino]benzoic acid
CID 108794871
methyl 3-[[1-(2-anilino-2-oxoethyl)piperidin-4-yl]carbamoyl]benzoate
CID 55761750
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(3-propan-2-ylphenyl)acetamide
CID 60768456
N-cyclopropyl-2-[4-[2-oxo-2-(3-propan-2-ylanilino)ethyl]piperazin-1-yl]acetamide
CID 30670633
N-(3-methoxyphenyl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]acetamide
CID 95188322

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid (CID 91843953) is 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid is CC(C)n1ccnc1C1CCN(CC(=O)Nc2cccc(C(=O)O)c2)CC1.
What is the InChIKey of 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid?
The InChIKey is CEUNIWRHEVJTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-14(2)24-11-8-21-19(24)15-6-9-23(10-7-15)13-18(25)22-17-5-3-4-16(12-17)20(26)27/h3-5,8,11-12,14-15H,6-7,9-10,13H2,1-2H3,(H,22,25)(H,26,27).
What are the key properties of 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid?
3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid has a molecular weight of 370.45 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(1-propan-2-ylimidazol-2-yl)piperidin-1-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 91843953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).