3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

C14H18N4O3 — CID 115933734

IUPAC3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1CCNC(N)=O
InChIInChI=1S/C14H18N4O3/c1-8(2)12-17-10-5-3-4-9(13(19)20)11(10)18(12)7-6-16-14(15)21/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H3,15,16,21)
InChIKeyAGMZBSLSMUUHTP-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.53
Rot. Bonds5

About 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 115933734) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID115933734
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2cccc(C(=O)O)c2n1CCNC(N)=O
InChIInChI=1S/C14H18N4O3/c1-8(2)12-17-10-5-3-4-9(13(19)20)11(10)18(12)7-6-16-14(15)21/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H3,15,16,21)
InChIKeyAGMZBSLSMUUHTP-UHFFFAOYSA-N
XLogP1.53
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-(4-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106842848
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
3-(furan-2-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932824
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
methyl 3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-propan-2-ylbenzimidazole-4-carboxylate
CID 70896183
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
4-[2-(carbamoylamino)ethyl]-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931765
3-(2,3-dimethylbutyl)-2-methylbenzimidazole-4-carboxylic acid
CID 112577342
2-methyl-3-(4-methylpentyl)benzimidazole-4-carboxylic acid
CID 112577289
3-(1-ethoxypropan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933177

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 115933734) is 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2cccc(C(=O)O)c2n1CCNC(N)=O.
What is the InChIKey of 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is AGMZBSLSMUUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8(2)12-17-10-5-3-4-9(13(19)20)11(10)18(12)7-6-16-14(15)21/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H3,15,16,21).
What are the key properties of 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).