2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid

C19H25N3O3 — CID 70752486

IUPAC2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid
SMILESCN1CCC(OCCCn2ccnc2-c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H25N3O3/c1-21-11-7-15(8-12-21)25-14-4-10-22-13-9-20-18(22)16-5-2-3-6-17(16)19(23)24/h2-3,5-6,9,13,15H,4,7-8,10-12,14H2,1H3,(H,23,24)
InChIKeyKUMHNULXRMOJRN-UHFFFAOYSA-N
MW343.43 g/mol
LogP2.75
Rot. Bonds7

About 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid

2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid (PubChem CID 70752486) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid
PubChem CID70752486
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid
SMILESCN1CCC(OCCCn2ccnc2-c2ccccc2C(=O)O)CC1
InChIInChI=1S/C19H25N3O3/c1-21-11-7-15(8-12-21)25-14-4-10-22-13-9-20-18(22)16-5-2-3-6-17(16)19(23)24/h2-3,5-6,9,13,15H,4,7-8,10-12,14H2,1H3,(H,23,24)
InChIKeyKUMHNULXRMOJRN-UHFFFAOYSA-N
XLogP2.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid?
The IUPAC name of 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid (CID 70752486) is 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid?
The canonical SMILES for 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid is CN1CCC(OCCCn2ccnc2-c2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid?
The InChIKey is KUMHNULXRMOJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-21-11-7-15(8-12-21)25-14-4-10-22-13-9-20-18(22)16-5-2-3-6-17(16)19(23)24/h2-3,5-6,9,13,15H,4,7-8,10-12,14H2,1H3,(H,23,24).
What are the key properties of 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid?
2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid has a molecular weight of 343.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1-methylpiperidin-4-yl)oxypropyl]imidazol-2-yl]benzoic acid is sourced from PubChem (CID 70752486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).