N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide

C23H20ClN5O3 — CID 22040957

IUPACN-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide
SMILESCn1c(NC(=O)c2ccc(CCl)cc2)nc2cc(Oc3ccnc(CC(N)=O)c3)ccc21
InChIInChI=1S/C23H20ClN5O3/c1-29-20-7-6-17(32-18-8-9-26-16(10-18)11-21(25)30)12-19(20)27-23(29)28-22(31)15-4-2-14(13-24)3-5-15/h2-10,12H,11,13H2,1H3,(H2,25,30)(H,27,28,31)
InChIKeyOLDJEGRVOJOPHD-UHFFFAOYSA-N
MW449.90 g/mol
LogP3.78
Rot. Bonds7

About N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide

N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide (PubChem CID 22040957) has the molecular formula C23H20ClN5O3 and a molecular weight of 449.90 g/mol. Its IUPAC name is N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide
PubChem CID22040957
Molecular FormulaC23H20ClN5O3
Molecular Weight449.90 g/mol
Exact Mass449.13
IUPAC NameN-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide
SMILESCn1c(NC(=O)c2ccc(CCl)cc2)nc2cc(Oc3ccnc(CC(N)=O)c3)ccc21
InChIInChI=1S/C23H20ClN5O3/c1-29-20-7-6-17(32-18-8-9-26-16(10-18)11-21(25)30)12-19(20)27-23(29)28-22(31)15-4-2-14(13-24)3-5-15/h2-10,12H,11,13H2,1H3,(H2,25,30)(H,27,28,31)
InChIKeyOLDJEGRVOJOPHD-UHFFFAOYSA-N
XLogP3.78
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.90
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(4-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 22041271
N-methyl-4-[1-methyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22040418
1-[4-[1-methyl-2-[(4-methylphenyl)methylamino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 160770747
ethyl 2-[4-[2-(4-ethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 159027962
1-[4-[2-(3,5-dimethylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158627942
1-methoxy-3-[4-[1-methyl-2-(4-methylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 161256236
methyl 2-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetate
CID 162200780
1-[4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 158851241
1-[4-[1-methyl-2-(3-propan-2-ylanilino)benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159742313
N-(1-methylbenzimidazol-2-yl)-4-phenoxybenzamide
CID 72725713
N-(4-ethylphenyl)-1-methyl-5-[[2-(nitrosomethyl)-4-pyridinyl]oxy]benzimidazol-2-amine
CID 91229348
2-[4-[[2-(4-butylanilino)-1,3-benzothiazol-5-yl]oxy]-2-pyridinyl]acetamide
CID 22041174

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide?
The IUPAC name of N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide (CID 22040957) is N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide.
What is the SMILES notation for N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide?
The canonical SMILES for N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide is Cn1c(NC(=O)c2ccc(CCl)cc2)nc2cc(Oc3ccnc(CC(N)=O)c3)ccc21.
What is the InChIKey of N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide?
The InChIKey is OLDJEGRVOJOPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O3/c1-29-20-7-6-17(32-18-8-9-26-16(10-18)11-21(25)30)12-19(20)27-23(29)28-22(31)15-4-2-14(13-24)3-5-15/h2-10,12H,11,13H2,1H3,(H2,25,30)(H,27,28,31).
What are the key properties of N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide?
N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide has a molecular weight of 449.90 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[2-(2-amino-2-oxoethyl)-4-pyridinyl]oxy]-1-methylbenzimidazol-2-yl]-4-(chloromethyl)benzamide is sourced from PubChem (CID 22040957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).