3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

C19H25N3O2 — CID 97195148

IUPAC3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCCCn1ccnc1CN1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H25N3O2/c1-2-9-22-11-8-20-18(22)14-21-10-4-7-17(13-21)15-5-3-6-16(12-15)19(23)24/h3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyIXEUJIFOJUEEJE-QGZVFWFLSA-N
MW327.43 g/mol
LogP3.37
Rot. Bonds6

About 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid

3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97195148) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97195148
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCCCn1ccnc1CN1CCC[C@@H](c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C19H25N3O2/c1-2-9-22-11-8-20-18(22)14-21-10-4-7-17(13-21)15-5-3-6-16(12-15)19(23)24/h3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2,1H3,(H,23,24)/t17-/m1/s1
InChIKeyIXEUJIFOJUEEJE-QGZVFWFLSA-N
XLogP3.37
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-[(1-cyclopropylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97207072
3-[1-(1,3-thiazol-2-ylmethyl)piperidin-3-yl]benzoic acid
CID 72844091
3-[(3R)-1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl]benzoic acid
CID 97205716
3-[(3S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]piperidin-3-yl]benzoic acid
CID 97199508
3-[(3S)-1-(1,3-thiazol-4-ylmethyl)piperidin-3-yl]benzoic acid
CID 97196675
(1-methylimidazol-2-yl)-[1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]methanone
CID 70740554
(3R)-1-[(1-propylimidazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)piperidine
CID 99931486
3-[1-(2-morpholin-4-ylethyl)piperidin-3-yl]benzoic acid
CID 72871214
3-[(3R)-1-[2-(3-methoxyphenoxy)ethyl]piperidin-3-yl]benzoic acid
CID 97187424
2-[1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]-1H-benzimidazole
CID 70752239
3-[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]benzoic acid
CID 97197480
[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 45195158

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid (CID 97195148) is 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is CCCn1ccnc1CN1CCC[C@@H](c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is IXEUJIFOJUEEJE-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25N3O2/c1-2-9-22-11-8-20-18(22)14-21-10-4-7-17(13-21)15-5-3-6-16(12-15)19(23)24/h3,5-6,8,11-12,17H,2,4,7,9-10,13-14H2,1H3,(H,23,24)/t17-/m1/s1.
What are the key properties of 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid?
3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 327.43 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97195148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).