2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid

C18H24N4O3 — CID 146145486

IUPAC2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NC1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H24N4O3/c1-11(2)15(17(24)25)16(23)19-12-7-9-22(10-8-12)18-20-13-5-3-4-6-14(13)21-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyXRTVYVBYUUFOQE-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.00
Rot. Bonds5

About 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid

2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid (PubChem CID 146145486) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
PubChem CID146145486
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)C(=O)NC1CCN(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C18H24N4O3/c1-11(2)15(17(24)25)16(23)19-12-7-9-22(10-8-12)18-20-13-5-3-4-6-14(13)21-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25)
InChIKeyXRTVYVBYUUFOQE-UHFFFAOYSA-N
XLogP2.00
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)piperidin-4-yl]bicyclo[1.1.0]butane-1-carboxamide
CID 167852560
1-(1H-benzimidazol-2-yl)-N-(4-methylcyclohexyl)piperidine-4-carboxamide
CID 20882807
N-[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-2-oxo-1H-pyridine-3-carboxamide
CID 167791506
1-(1H-benzimidazol-2-yl)pyrrolidine-3-carboxylic acid
CID 120963990
1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]ethanone
CID 110376496
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
1-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]ethanol
CID 112627764
[1-(1H-benzimidazol-2-yl)piperidin-4-yl] N-tert-butyl-N-methylcarbamate
CID 54562997
1-(1H-benzimidazol-2-yl)-N-[2-[bis(2-methylpropyl)amino]ethyl]piperidine-4-carboxamide
CID 122176159
1-(1H-benzimidazol-2-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 4130439
[1-(1H-benzimidazol-2-yl)piperidin-4-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 20882839
(3R)-1-[4-(1H-benzimidazol-2-yl)piperazin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 97331869

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid?
The IUPAC name of 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid (CID 146145486) is 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid is CC(C)C(C(=O)O)C(=O)NC1CCN(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid?
The InChIKey is XRTVYVBYUUFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(2)15(17(24)25)16(23)19-12-7-9-22(10-8-12)18-20-13-5-3-4-6-14(13)21-18/h3-6,11-12,15H,7-10H2,1-2H3,(H,19,23)(H,20,21)(H,24,25).
What are the key properties of 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid?
2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid has a molecular weight of 344.42 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]carbamoyl]-3-methylbutanoic acid is sourced from PubChem (CID 146145486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).