4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

C17H21N3O2 — CID 72908783

IUPAC4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1ccnc1CN1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21N3O2/c1-19-10-8-18-16(19)12-20-9-2-3-15(11-20)13-4-6-14(7-5-13)17(21)22/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,21,22)
InChIKeyKHKPMFDZLTYULB-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.50
Rot. Bonds4

About 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 72908783) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID72908783
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1ccnc1CN1CCCC(c2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C17H21N3O2/c1-19-10-8-18-16(19)12-20-9-2-3-15(11-20)13-4-6-14(7-5-13)17(21)22/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,21,22)
InChIKeyKHKPMFDZLTYULB-UHFFFAOYSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (CID 72908783) is 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is Cn1ccnc1CN1CCCC(c2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is KHKPMFDZLTYULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-10-8-18-16(19)12-20-9-2-3-15(11-20)13-4-6-14(7-5-13)17(21)22/h4-8,10,15H,2-3,9,11-12H2,1H3,(H,21,22).
What are the key properties of 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1-methylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72908783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).