1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

C14H18N4O3 — CID 83113788

IUPAC1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CCNC(N)=O
InChIInChI=1S/C14H18N4O3/c1-8(2)12-17-11-9(13(19)20)4-3-5-10(11)18(12)7-6-16-14(15)21/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H3,15,16,21)
InChIKeyVYZCXYFGZZQKRD-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.53
Rot. Bonds5

About 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid

1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (PubChem CID 83113788) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
PubChem CID83113788
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CCNC(N)=O
InChIInChI=1S/C14H18N4O3/c1-8(2)12-17-11-9(13(19)20)4-3-5-10(11)18(12)7-6-16-14(15)21/h3-5,8H,6-7H2,1-2H3,(H,19,20)(H3,15,16,21)
InChIKeyVYZCXYFGZZQKRD-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-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
2-[4-chloro-2-(1-chloroethyl)benzimidazol-1-yl]ethylurea
CID 104838601
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
2-(4-amino-2-propan-2-ylbenzimidazol-1-yl)acetohydrazide
CID 82067406
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096

Frequently Asked Questions

What is the IUPAC name of 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid (CID 83113788) is 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1CCNC(N)=O.
What is the InChIKey of 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
The InChIKey is VYZCXYFGZZQKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-8(2)12-17-11-9(13(19)20)4-3-5-10(11)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 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid?
1-[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 1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 83113788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).