N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide

C21H14ClN3O3 — CID 2208803

IUPACN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O3/c22-15-7-6-13(10-14(15)20-24-16-3-1-2-4-17(16)25-20)23-21(26)12-5-8-18-19(9-12)28-11-27-18/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyGZGQEEBZWHJLRO-UHFFFAOYSA-N
MW391.81 g/mol
LogP4.86
Rot. Bonds3

About N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 2208803) has the molecular formula C21H14ClN3O3 and a molecular weight of 391.81 g/mol. Its IUPAC name is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID2208803
Molecular FormulaC21H14ClN3O3
Molecular Weight391.81 g/mol
Exact Mass391.07
IUPAC NameN-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H14ClN3O3/c22-15-7-6-13(10-14(15)20-24-16-3-1-2-4-17(16)25-20)23-21(26)12-5-8-18-19(9-12)28-11-27-18/h1-10H,11H2,(H,23,26)(H,24,25)
InChIKeyGZGQEEBZWHJLRO-UHFFFAOYSA-N
XLogP4.86
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]pyridine-4-carboxamide
CID 5346054
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-chloropyridine-4-carboxamide
CID 89391363
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-chloro-4-ethoxybenzamide
CID 1352608
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3,5-bis(trifluoromethyl)benzamide
CID 89391347
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-cyanoacetamide
CID 168521087
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-5-iodofuran-2-carboxamide
CID 1361388
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 110162723
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-methyl-4-[4-(trifluoromethyl)phenyl]benzamide
CID 90032214
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 110162739
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-3-(1,1-dioxothiazinan-2-yl)benzamide
CID 110162725
N-[4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]sulfonylphenyl]-1,3-benzodioxole-5-carboxamide
CID 29043662
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxy-2-methylbenzamide
CID 70967059

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide (CID 2208803) is N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is GZGQEEBZWHJLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O3/c22-15-7-6-13(10-14(15)20-24-16-3-1-2-4-17(16)25-20)23-21(26)12-5-8-18-19(9-12)28-11-27-18/h1-10H,11H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 391.81 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 2208803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).