2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid

C22H25N3O3 — CID 154865496

IUPAC2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1CN1CCC(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C22H25N3O3/c1-16-12-19(25-10-7-23-15-25)3-2-18(16)14-24-8-4-17(5-9-24)13-21-20(22(26)27)6-11-28-21/h2-3,6-7,10-12,15,17H,4-5,8-9,13-14H2,1H3,(H,26,27)
InChIKeyIMQKQSYHBPTUDR-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.93
Rot. Bonds6

About 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid

2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid (PubChem CID 154865496) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid
PubChem CID154865496
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid
SMILESCc1cc(-n2ccnc2)ccc1CN1CCC(Cc2occc2C(=O)O)CC1
InChIInChI=1S/C22H25N3O3/c1-16-12-19(25-10-7-23-15-25)3-2-18(16)14-24-8-4-17(5-9-24)13-21-20(22(26)27)6-11-28-21/h2-3,6-7,10-12,15,17H,4-5,8-9,13-14H2,1H3,(H,26,27)
InChIKeyIMQKQSYHBPTUDR-UHFFFAOYSA-N
XLogP3.93
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3S)-1-[(4-imidazol-1-yl-2-methylphenyl)methyl]pyrrolidin-3-yl]-3-methyl-1,2,4-oxadiazole
CID 129351675
2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 43477735
4-[[4-[(dimethylamino)methyl]piperidin-1-yl]methyl]-3-methylbenzoic acid
CID 114485446
4-imidazol-1-yl-2-methylbenzamide
CID 81276047
(2S)-4-[(4-imidazol-1-yl-2-methylphenyl)methyl]-2,5,5-trimethylmorpholine
CID 164633851
2-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]furan-3-carboxylic acid
CID 106836382
1-[(3-methylfuran-2-yl)methyl]piperidin-4-ol
CID 115880131
4-imidazol-1-yl-2-methylaniline
CID 14450260
ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
CID 176577424
(E)-2-chlorobut-2-ene;ethane;2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetic acid;methanethiol
CID 176576844
3-[[(3S)-1-[(4-imidazol-1-ylphenyl)methyl]pyrrolidin-3-yl]methyl]benzamide
CID 97119273
3-methyl-N-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-N-(pyridin-3-ylmethyl)furan-2-carboxamide
CID 42198078

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid (CID 154865496) is 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid is Cc1cc(-n2ccnc2)ccc1CN1CCC(Cc2occc2C(=O)O)CC1.
What is the InChIKey of 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid?
The InChIKey is IMQKQSYHBPTUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16-12-19(25-10-7-23-15-25)3-2-18(16)14-24-8-4-17(5-9-24)13-21-20(22(26)27)6-11-28-21/h2-3,6-7,10-12,15,17H,4-5,8-9,13-14H2,1H3,(H,26,27).
What are the key properties of 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid?
2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid has a molecular weight of 379.46 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-imidazol-1-yl-2-methylphenyl)methyl]piperidin-4-yl]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 154865496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).