1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid

C16H21N3O3 — CID 42817392

IUPAC1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CCNC(=O)C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21N3O3/c1-4-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyVCVYSJSDOLVUKT-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.07
Rot. Bonds6

About 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid

1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 42817392) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID42817392
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCCn1c(CCNC(=O)C(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C16H21N3O3/c1-4-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22)
InChIKeyVCVYSJSDOLVUKT-UHFFFAOYSA-N
XLogP2.07
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817345
N-[3-(1-ethylbenzimidazol-2-yl)propyl]-2-methylpropanamide
CID 4754827
1-(2-acetamidoethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 43552983
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
(2R)-2-amino-N-[2-(1-ethylbenzimidazol-2-yl)ethyl]propanamide
CID 119866308
1-ethyl-2-(pyrimidin-2-ylsulfanylmethyl)benzimidazole-5-carboxylic acid
CID 2100918
1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazole-5-carboxylic acid
CID 138003594
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylic acid
CID 4962182
1-propan-2-yl-2-propylbenzimidazole-5-carboxylic acid
CID 43322841

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid (CID 42817392) is 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid is CCn1c(CCNC(=O)C(C)C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is VCVYSJSDOLVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-19-13-6-5-11(16(21)22)9-12(13)18-14(19)7-8-17-15(20)10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,20)(H,21,22).
What are the key properties of 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid?
1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).