N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide

C12H15N3O2 — CID 168652422

IUPACN-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide
SMILESCC(O)CCc1nc2ccc(NC=O)cc2[nH]1
InChIInChI=1S/C12H15N3O2/c1-8(17)2-5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6-8,17H,2,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyGEHUQVHUIZSORB-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.44
Rot. Bonds5

About N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide

N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide (PubChem CID 168652422) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide.

Molecular Properties

Compound NameN-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide
PubChem CID168652422
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC NameN-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide
SMILESCC(O)CCc1nc2ccc(NC=O)cc2[nH]1
InChIInChI=1S/C12H15N3O2/c1-8(17)2-5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6-8,17H,2,5H2,1H3,(H,13,16)(H,14,15)
InChIKeyGEHUQVHUIZSORB-UHFFFAOYSA-N
XLogP1.44
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide?
The IUPAC name of N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide (CID 168652422) is N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide.
What is the SMILES notation for N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide?
The canonical SMILES for N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide is CC(O)CCc1nc2ccc(NC=O)cc2[nH]1.
What is the InChIKey of N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide?
The InChIKey is GEHUQVHUIZSORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8(17)2-5-12-14-10-4-3-9(13-7-16)6-11(10)15-12/h3-4,6-8,17H,2,5H2,1H3,(H,13,16)(H,14,15).
What are the key properties of N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide?
N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide has a molecular weight of 233.27 g/mol, XLogP of 1.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxybutyl)-3H-benzimidazol-5-yl]formamide is sourced from PubChem (CID 168652422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).