(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone

C19H21N2O2+ — CID 154544007

IUPAC(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone
SMILESCCCC[n+]1c(C(=O)c2cccc(OC)c2)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O2/c1-3-4-12-21-17-11-6-5-10-16(17)20-19(21)18(22)14-8-7-9-15(13-14)23-2/h5-11,13H,3-4,12H2,1-2H3/p+1
InChIKeyAJLLFOGFGCTZKQ-UHFFFAOYSA-O
MW309.39 g/mol
LogP3.50
Rot. Bonds6

About (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone

(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone (PubChem CID 154544007) has the molecular formula C19H21N2O2+ and a molecular weight of 309.39 g/mol. Its IUPAC name is (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone
PubChem CID154544007
Molecular FormulaC19H21N2O2+
Molecular Weight309.39 g/mol
Exact Mass309.16
IUPAC Name(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone
SMILESCCCC[n+]1c(C(=O)c2cccc(OC)c2)[nH]c2ccccc21
InChIInChI=1S/C19H20N2O2/c1-3-4-12-21-17-11-6-5-10-16(17)20-19(21)18(22)14-8-7-9-15(13-14)23-2/h5-11,13H,3-4,12H2,1-2H3/p+1
InChIKeyAJLLFOGFGCTZKQ-UHFFFAOYSA-O
XLogP3.50
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
3-methoxy-N-tridecylbenzamide
CID 139819898
2,3-dibutyl-1H-benzimidazol-3-ium
CID 2150343
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
3-methoxy-N,N-dipropylbenzamide
CID 669439
3-heptadecyl-2-octadecyl-1H-benzimidazol-3-ium
CID 156853108
methane;pentyl 3-methoxybenzoate
CID 175424879
3-methoxy-N-octadecanoylbenzamide
CID 142668969
3-methoxy-N,N-bis(octadec-1-enyl)benzamide
CID 139819846
(2-ethoxyphenyl)-(3-methoxyphenyl)methanone
CID 62802553
3-amino-1-(3-methoxyphenyl)hexan-1-one
CID 116607861
(3-methoxyphenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159799

Frequently Asked Questions

What is the IUPAC name of (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone?
The IUPAC name of (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone (CID 154544007) is (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone.
What is the SMILES notation for (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone?
The canonical SMILES for (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone is CCCC[n+]1c(C(=O)c2cccc(OC)c2)[nH]c2ccccc21.
What is the InChIKey of (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone?
The InChIKey is AJLLFOGFGCTZKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O2/c1-3-4-12-21-17-11-6-5-10-16(17)20-19(21)18(22)14-8-7-9-15(13-14)23-2/h5-11,13H,3-4,12H2,1-2H3/p+1.
What are the key properties of (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone?
(3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone has a molecular weight of 309.39 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-1H-benzimidazol-3-ium-2-yl)-(3-methoxyphenyl)methanone is sourced from PubChem (CID 154544007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).