2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid

C19H28N4O5 — CID 175510810

IUPAC2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid
SMILESCCOC(O)CCCNC(=O)NCC(C)(C)c1nc2ccccc2n1C(=O)O
InChIInChI=1S/C19H28N4O5/c1-4-28-15(24)10-7-11-20-17(25)21-12-19(2,3)16-22-13-8-5-6-9-14(13)23(16)18(26)27/h5-6,8-9,15,24H,4,7,10-12H2,1-3H3,(H,26,27)(H2,20,21,25)
InChIKeyTWMICDKBXCFMEW-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.27
Rot. Bonds9

About 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid

2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid (PubChem CID 175510810) has the molecular formula C19H28N4O5 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid
PubChem CID175510810
Molecular FormulaC19H28N4O5
Molecular Weight392.46 g/mol
Exact Mass392.21
IUPAC Name2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid
SMILESCCOC(O)CCCNC(=O)NCC(C)(C)c1nc2ccccc2n1C(=O)O
InChIInChI=1S/C19H28N4O5/c1-4-28-15(24)10-7-11-20-17(25)21-12-19(2,3)16-22-13-8-5-6-9-14(13)23(16)18(26)27/h5-6,8-9,15,24H,4,7,10-12H2,1-3H3,(H,26,27)(H2,20,21,25)
InChIKeyTWMICDKBXCFMEW-UHFFFAOYSA-N
XLogP2.27
TPSA125.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid?
The IUPAC name of 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid (CID 175510810) is 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid?
The canonical SMILES for 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid is CCOC(O)CCCNC(=O)NCC(C)(C)c1nc2ccccc2n1C(=O)O.
What is the InChIKey of 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid?
The InChIKey is TWMICDKBXCFMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O5/c1-4-28-15(24)10-7-11-20-17(25)21-12-19(2,3)16-22-13-8-5-6-9-14(13)23(16)18(26)27/h5-6,8-9,15,24H,4,7,10-12H2,1-3H3,(H,26,27)(H2,20,21,25).
What are the key properties of 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid?
2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid has a molecular weight of 392.46 g/mol, XLogP of 2.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-4-hydroxybutyl)carbamoylamino]-2-methylpropan-2-yl]benzimidazole-1-carboxylic acid is sourced from PubChem (CID 175510810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).