N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide

C14H16ClN3O2 — CID 170428209

IUPACN-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)nc(CCl)n2C[C@@H]1CCO1
InChIInChI=1S/C14H16ClN3O2/c1-9(19)16-10-2-3-13-12(6-10)17-14(7-15)18(13)8-11-4-5-20-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyQHGCNYSZCJJMOG-NSHDSACASA-N
MW293.75 g/mol
LogP2.52
Rot. Bonds4

About N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide

N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide (PubChem CID 170428209) has the molecular formula C14H16ClN3O2 and a molecular weight of 293.75 g/mol. Its IUPAC name is N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
PubChem CID170428209
Molecular FormulaC14H16ClN3O2
Molecular Weight293.75 g/mol
Exact Mass293.09
IUPAC NameN-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide
SMILESCC(=O)Nc1ccc2c(c1)nc(CCl)n2C[C@@H]1CCO1
InChIInChI=1S/C14H16ClN3O2/c1-9(19)16-10-2-3-13-12(6-10)17-14(7-15)18(13)8-11-4-5-20-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,19)/t11-/m0/s1
InChIKeyQHGCNYSZCJJMOG-NSHDSACASA-N
XLogP2.52
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(chloromethyl)-1-[[(2S)-oxolan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175589218
2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
2-[2-(chloromethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-2-methylpropanoic acid
CID 175517448
1-[2-ethyl-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]ethanone
CID 178171699
3-[2-(chloromethyl)-1-(oxetan-2-ylmethyl)benzimidazol-5-yl]-1H-imidazol-2-one
CID 170427965
tert-butyl 2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 155090497
N-[2-(hydroxymethyl)-1-methylbenzimidazol-5-yl]-4,6-dimethyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carboxamide
CID 124842257
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
methyl 2-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methylamino]acetate
CID 170270531
2-(chloromethyl)-1-(1,4-dioxan-2-ylmethyl)-5-fluorobenzimidazole
CID 54908528
N-[2-(5-acetamido-1-methylbenzimidazol-2-yl)ethyl]cyclopentanecarboxamide
CID 46270354

Frequently Asked Questions

What is the IUPAC name of N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide?
The IUPAC name of N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide (CID 170428209) is N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide.
What is the SMILES notation for N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide?
The canonical SMILES for N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide is CC(=O)Nc1ccc2c(c1)nc(CCl)n2C[C@@H]1CCO1.
What is the InChIKey of N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide?
The InChIKey is QHGCNYSZCJJMOG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16ClN3O2/c1-9(19)16-10-2-3-13-12(6-10)17-14(7-15)18(13)8-11-4-5-20-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,16,19)/t11-/m0/s1.
What are the key properties of N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide?
N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide has a molecular weight of 293.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(chloromethyl)-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetamide is sourced from PubChem (CID 170428209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).