4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid

C19H26N4O2 — CID 166253787

IUPAC4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
SMILESCC(C)n1ccnc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-12-9-20-18(23)13-21-16-7-10-22(11-8-16)17-5-3-15(4-6-17)19(24)25/h3-6,9,12,14,16,21H,7-8,10-11,13H2,1-2H3,(H,24,25)
InChIKeyXXJPLMUVWSSVTH-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.92
Rot. Bonds6

About 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid

4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid (PubChem CID 166253787) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
PubChem CID166253787
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid
SMILESCC(C)n1ccnc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-14(2)23-12-9-20-18(23)13-21-16-7-10-22(11-8-16)17-5-3-15(4-6-17)19(24)25/h3-6,9,12,14,16,21H,7-8,10-11,13H2,1-2H3,(H,24,25)
InChIKeyXXJPLMUVWSSVTH-UHFFFAOYSA-N
XLogP2.92
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1-propan-2-ylimidazol-2-yl)methyl]cyclopentanamine
CID 117187481
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[4-[(2-methoxyphenyl)methylamino]piperidin-1-yl]benzoic acid
CID 166226852
2-[2-[(cyclopropylamino)methyl]imidazol-1-yl]pentanoic acid
CID 83049344
4-[4-[(5-chlorofuran-2-yl)methylamino]piperidin-1-yl]benzoic acid
CID 166237714
N-cyclopentyl-4-[4-[(4-pyrazol-1-ylphenyl)methylamino]piperidin-1-yl]benzamide
CID 42485205
3-fluoro-5-[(1-propan-2-ylimidazol-2-yl)methylamino]benzoic acid
CID 167949777
4-[4-(4-carboxyphenyl)piperazin-1-yl]benzoic acid
CID 86748187
N-[(1-methylimidazol-2-yl)methyl]-1-(3-phenylphenyl)piperidin-4-amine
CID 31134379
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
3-[(cyclopentylamino)methyl]-1-propan-2-ylindole-5-carboxylic acid
CID 117175748
4-(4-aminopiperidin-1-yl)benzoic acid
CID 18617654

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid (CID 166253787) is 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid is CC(C)n1ccnc1CNC1CCN(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid?
The InChIKey is XXJPLMUVWSSVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-14(2)23-12-9-20-18(23)13-21-16-7-10-22(11-8-16)17-5-3-15(4-6-17)19(24)25/h3-6,9,12,14,16,21H,7-8,10-11,13H2,1-2H3,(H,24,25).
What are the key properties of 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid?
4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid has a molecular weight of 342.44 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1-propan-2-ylimidazol-2-yl)methylamino]piperidin-1-yl]benzoic acid is sourced from PubChem (CID 166253787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).