1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid

C18H26N4O3 — CID 42817345

IUPAC1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(CCNC(=O)NC(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H26N4O3/c1-11(2)10-22-15-6-5-13(17(23)24)9-14(15)21-16(22)7-8-19-18(25)20-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,23,24)(H2,19,20,25)
InChIKeyPVFFXTXQUKMOEQ-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.64
Rot. Bonds7

About 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid

1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 42817345) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
PubChem CID42817345
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid
SMILESCC(C)Cn1c(CCNC(=O)NC(C)C)nc2cc(C(=O)O)ccc21
InChIInChI=1S/C18H26N4O3/c1-11(2)10-22-15-6-5-13(17(23)24)9-14(15)21-16(22)7-8-19-18(25)20-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,23,24)(H2,19,20,25)
InChIKeyPVFFXTXQUKMOEQ-UHFFFAOYSA-N
XLogP2.64
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-2-[2-(2-methylpropanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817392
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
1-(oxolan-2-ylmethyl)-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 42817394
2-cyclobutyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 82488604
2-(2-methoxy-2-oxoethyl)sulfanyl-1-(2-methylpropyl)benzimidazole-5-carboxylic acid
CID 100947285
1-(2-acetamidoethyl)-2-propylbenzimidazole-5-carboxylic acid
CID 43552983
2-[2-(cyclopentanecarbonylamino)ethyl]-1-(cyclopropylmethyl)benzimidazole-5-carboxylic acid
CID 42817396
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
N-[2-[5-ethyl-1-(2-methylpropyl)benzimidazol-2-yl]ethyl]propan-2-amine
CID 82333691
3-[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]propanoic acid
CID 82331977

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid (CID 42817345) is 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid is CC(C)Cn1c(CCNC(=O)NC(C)C)nc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid?
The InChIKey is PVFFXTXQUKMOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-11(2)10-22-15-6-5-13(17(23)24)9-14(15)21-16(22)7-8-19-18(25)20-12(3)4/h5-6,9,11-12H,7-8,10H2,1-4H3,(H,23,24)(H2,19,20,25).
What are the key properties of 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid?
1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2-[2-(propan-2-ylcarbamoylamino)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 42817345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).