4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid

C17H20N4O3 — CID 146143215

IUPAC4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H20N4O3/c1-12-10-13(17(23)24)2-3-14(12)16(22)21-8-6-20(7-9-21)11-15-18-4-5-19-15/h2-5,10H,6-9,11H2,1H3,(H,18,19)(H,23,24)
InChIKeyRYORRGGCPUOIEH-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.37
Rot. Bonds4

About 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid

4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid (PubChem CID 146143215) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
PubChem CID146143215
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2ncc[nH]2)CC1
InChIInChI=1S/C17H20N4O3/c1-12-10-13(17(23)24)2-3-14(12)16(22)21-8-6-20(7-9-21)11-15-18-4-5-19-15/h2-5,10H,6-9,11H2,1H3,(H,18,19)(H,23,24)
InChIKeyRYORRGGCPUOIEH-UHFFFAOYSA-N
XLogP1.37
TPSA89.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[4-(1,3-thiazol-4-ylmethyl)piperazine-1-carbonyl]benzoic acid
CID 146143211
3-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 127316122
(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154914106
3-methyl-4-[4-(3-methylpyrazin-2-yl)piperazine-1-carbonyl]benzoic acid
CID 154845518
4-(2,5-dihydropyrrole-1-carbonyl)-3-methylbenzoic acid
CID 11858638
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-1-[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 166204814
(4-chloro-2-methylphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 45205723
[4-[1-(1H-imidazol-2-ylmethyl)piperidin-4-yl]piperidin-1-yl]-(1H-indol-7-yl)methanone
CID 155916152
[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-[4-(2H-quinolin-1-yl)-3-(trifluoromethoxy)phenyl]methanone
CID 141352183
4-(1H-imidazol-2-ylmethyl)-N-[[2-methyl-4-(1-methyl-4,10-dihydropyrazolo[4,5-c][1,5]benzodiazepine-5-carbonyl)phenyl]methyl]piperazine-1-carboxamide
CID 135514652
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
3-[[(3S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95708664

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid?
The IUPAC name of 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid (CID 146143215) is 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1C(=O)N1CCN(Cc2ncc[nH]2)CC1.
What is the InChIKey of 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid?
The InChIKey is RYORRGGCPUOIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-10-13(17(23)24)2-3-14(12)16(22)21-8-6-20(7-9-21)11-15-18-4-5-19-15/h2-5,10H,6-9,11H2,1H3,(H,18,19)(H,23,24).
What are the key properties of 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid?
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid has a molecular weight of 328.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid is sourced from PubChem (CID 146143215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).