4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

C20H27N5O3 — CID 131924590

IUPAC4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCCc1nccn1CCC(=O)NCC1CCN(c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C20H27N5O3/c1-2-18-22-8-12-25(18)11-6-19(26)23-14-15-4-9-24(10-5-15)16-3-7-21-17(13-16)20(27)28/h3,7-8,12-13,15H,2,4-6,9-11,14H2,1H3,(H,23,26)(H,27,28)
InChIKeyZGTBYLQRZSRWNY-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.96
Rot. Bonds8

About 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid

4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (PubChem CID 131924590) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
PubChem CID131924590
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid
SMILESCCc1nccn1CCC(=O)NCC1CCN(c2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C20H27N5O3/c1-2-18-22-8-12-25(18)11-6-19(26)23-14-15-4-9-24(10-5-15)16-3-7-21-17(13-16)20(27)28/h3,7-8,12-13,15H,2,4-6,9-11,14H2,1H3,(H,23,26)(H,27,28)
InChIKeyZGTBYLQRZSRWNY-UHFFFAOYSA-N
XLogP1.96
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

3-(2-ethylimidazol-1-yl)-N-[[1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperidin-4-yl]methyl]propanamide
CID 131932994
N-[[1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]piperidin-4-yl]methyl]-3-(2-ethylimidazol-1-yl)propanamide
CID 131892617
[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methylcarbamic acid
CID 22052415
4-ethyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]pyridine-2-carboxamide
CID 136520406
3-(2-ethylimidazol-1-yl)-N-[[4-[1-methyl-4-(3-methyl-4-pyridinyl)pyrazol-3-yl]cyclohexyl]methyl]propanamide
CID 98132846
N-[[1-(2-methyl-4-pyridinyl)piperidin-4-yl]methyl]pyrazine-2-carboxamide
CID 131927095
methyl 4-[4-(methylaminomethyl)piperidin-1-yl]pyridine-2-carboxylate
CID 66287702
4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 112625915
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
3-(2-ethylimidazol-1-yl)-N-[[(2S)-8-propan-2-yl-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]propanamide
CID 125161054
(2R)-2-[3-(2-ethylimidazol-1-yl)propanoylamino]butanoic acid
CID 126445443
N-(cyclopentylmethyl)-2-(2-ethylimidazol-1-yl)ethanamine
CID 62567010

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The IUPAC name of 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid (CID 131924590) is 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is CCc1nccn1CCC(=O)NCC1CCN(c2ccnc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
The InChIKey is ZGTBYLQRZSRWNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-2-18-22-8-12-25(18)11-6-19(26)23-14-15-4-9-24(10-5-15)16-3-7-21-17(13-16)20(27)28/h3,7-8,12-13,15H,2,4-6,9-11,14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid?
4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-ethylimidazol-1-yl)propanoylamino]methyl]piperidin-1-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 131924590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).