2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol

C18H23N5O — CID 53321042

IUPAC2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol
SMILESNCCCCN(Cc1nc2ccccc2[nH]1)Cc1ncccc1O
InChIInChI=1S/C18H23N5O/c19-9-3-4-11-23(12-16-17(24)8-5-10-20-16)13-18-21-14-6-1-2-7-15(14)22-18/h1-2,5-8,10,24H,3-4,9,11-13,19H2,(H,21,22)
InChIKeyJJGIMBLFDDBAOR-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.40
Rot. Bonds8

About 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol

2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol (PubChem CID 53321042) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol.

Molecular Properties

Compound Name2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol
PubChem CID53321042
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol
SMILESNCCCCN(Cc1nc2ccccc2[nH]1)Cc1ncccc1O
InChIInChI=1S/C18H23N5O/c19-9-3-4-11-23(12-16-17(24)8-5-10-20-16)13-18-21-14-6-1-2-7-15(14)22-18/h1-2,5-8,10,24H,3-4,9,11-13,19H2,(H,21,22)
InChIKeyJJGIMBLFDDBAOR-UHFFFAOYSA-N
XLogP2.40
TPSA91.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol?
The IUPAC name of 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol (CID 53321042) is 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol.
What is the SMILES notation for 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol?
The canonical SMILES for 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol is NCCCCN(Cc1nc2ccccc2[nH]1)Cc1ncccc1O.
What is the InChIKey of 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol?
The InChIKey is JJGIMBLFDDBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c19-9-3-4-11-23(12-16-17(24)8-5-10-20-16)13-18-21-14-6-1-2-7-15(14)22-18/h1-2,5-8,10,24H,3-4,9,11-13,19H2,(H,21,22).
What are the key properties of 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol?
2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol has a molecular weight of 325.42 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-aminobutyl(1H-benzimidazol-2-ylmethyl)amino]methyl]pyridin-3-ol is sourced from PubChem (CID 53321042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).