3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid

C21H25N5O6 — CID 67238451

IUPAC3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid
SMILESCOC(OC)(OC)c1nc2ccc(C(=O)Nc3cccnc3)cc2n1CCCNC(=O)O
InChIInChI=1S/C21H25N5O6/c1-30-21(31-2,32-3)19-25-16-8-7-14(18(27)24-15-6-4-9-22-13-15)12-17(16)26(19)11-5-10-23-20(28)29/h4,6-9,12-13,23H,5,10-11H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyKPHWOIRTECLELU-UHFFFAOYSA-N
MW443.46 g/mol
LogP2.39
Rot. Bonds10

About 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid

3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid (PubChem CID 67238451) has the molecular formula C21H25N5O6 and a molecular weight of 443.46 g/mol. Its IUPAC name is 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid.

Molecular Properties

Compound Name3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid
PubChem CID67238451
Molecular FormulaC21H25N5O6
Molecular Weight443.46 g/mol
Exact Mass443.18
IUPAC Name3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid
SMILESCOC(OC)(OC)c1nc2ccc(C(=O)Nc3cccnc3)cc2n1CCCNC(=O)O
InChIInChI=1S/C21H25N5O6/c1-30-21(31-2,32-3)19-25-16-8-7-14(18(27)24-15-6-4-9-22-13-15)12-17(16)26(19)11-5-10-23-20(28)29/h4,6-9,12-13,23H,5,10-11H2,1-3H3,(H,24,27)(H,28,29)
InChIKeyKPHWOIRTECLELU-UHFFFAOYSA-N
XLogP2.39
TPSA136.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-3-[(4-phenylphenyl)methyl]-N-pyridin-3-ylbenzimidazole-5-carboxamide
CID 18680974
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
1,3-dimethyl-N-pyridin-3-ylindole-5-carboxamide
CID 145363454
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
3-benzamido-4-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 55634219
N-pyridin-3-ylbenzamide;dihydrochloride
CID 174671785
2-methyl-1,3-dioxo-N-pyridin-3-ylisoindole-5-carboxamide
CID 973223
4-tert-butyl-N-pyridin-3-ylbenzamide
CID 676176
3-fluoro-4-methoxy-N-pyridin-3-ylbenzamide
CID 25343484
2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82774842
3-phenyl-N-pyridin-3-ylbenzamide
CID 110723041
3-methyl-4-(propylamino)-N-pyridin-3-ylbenzamide
CID 63210058

Frequently Asked Questions

What is the IUPAC name of 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid?
The IUPAC name of 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid (CID 67238451) is 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid.
What is the SMILES notation for 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid?
The canonical SMILES for 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid is COC(OC)(OC)c1nc2ccc(C(=O)Nc3cccnc3)cc2n1CCCNC(=O)O.
What is the InChIKey of 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid?
The InChIKey is KPHWOIRTECLELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O6/c1-30-21(31-2,32-3)19-25-16-8-7-14(18(27)24-15-6-4-9-22-13-15)12-17(16)26(19)11-5-10-23-20(28)29/h4,6-9,12-13,23H,5,10-11H2,1-3H3,(H,24,27)(H,28,29).
What are the key properties of 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid?
3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid has a molecular weight of 443.46 g/mol, XLogP of 2.39, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(pyridin-3-ylcarbamoyl)-2-(trimethoxymethyl)benzimidazol-1-yl]propylcarbamic acid is sourced from PubChem (CID 67238451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).