3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid

C20H25N5O2 — CID 166114035

IUPAC3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C20H25N5O2/c1-2-24-14-21-11-16(24)12-25-18-10-15(20(26)27)6-7-17(18)22-19(25)13-23-8-4-3-5-9-23/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,26,27)
InChIKeyMACBKJQCCBDBPX-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.99
Rot. Bonds6

About 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid

3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 166114035) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID166114035
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC Name3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
SMILESCCn1cncc1Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C20H25N5O2/c1-2-24-14-21-11-16(24)12-25-18-10-15(20(26)27)6-7-17(18)22-19(25)13-23-8-4-3-5-9-23/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,26,27)
InChIKeyMACBKJQCCBDBPX-UHFFFAOYSA-N
XLogP2.99
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[1-[(4-cyanophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164914644
2-[[4-[2-[(2,4-dichlorophenoxy)methyl]phenoxy]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164602037
2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]azetidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 166114109
2-[[4-[3-[(4-cyano-2-fluorophenyl)methoxy]phenyl]piperazin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 156900064
2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 146609000
2-(piperidin-1-ylmethyl)-3-[2-(2,2,2-trifluoroethoxy)propyl]benzimidazole-5-carboxylic acid
CID 174380565
2-[[4-[[3-[(2-cyano-4-fluorophenoxy)methyl]phenyl]methyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164602116
2-[[4-[3-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyrazol-1-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164914549
2-ethyl-3-(2-pyrrolidin-1-ylethyl)benzimidazole-5-carboxylic acid
CID 82773344
3-[[1-(cyanomethyl)cyclopropyl]methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid
CID 164602409
2-[[3-[[2-[(2,4-dichlorophenoxy)methyl]-4-pyridinyl]oxy]-4-methyl-2H-azet-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 167259303
2-[[(2S,4R)-4-[[2-[(2,4-dichlorophenoxy)methyl]-1,3-oxazol-5-yl]methyl]-2-methylpiperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 164601777

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid (CID 166114035) is 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid is CCn1cncc1Cn1c(CN2CCCCC2)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is MACBKJQCCBDBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-2-24-14-21-11-16(24)12-25-18-10-15(20(26)27)6-7-17(18)22-19(25)13-23-8-4-3-5-9-23/h6-7,10-11,14H,2-5,8-9,12-13H2,1H3,(H,26,27).
What are the key properties of 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid?
3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 367.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethylimidazol-4-yl)methyl]-2-(piperidin-1-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166114035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).