2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide

C22H27N5O4 — CID 68909298

IUPAC2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CN2CCN(c3nc4ccc(C(N)=O)cc4[nH]3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-29-18-10-14(11-19(30-2)20(18)31-3)13-26-6-8-27(9-7-26)22-24-16-5-4-15(21(23)28)12-17(16)25-22/h4-5,10-12H,6-9,13H2,1-3H3,(H2,23,28)(H,24,25)
InChIKeyXJHQQNSHXJHEMD-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.01
Rot. Bonds7

About 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide

2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide (PubChem CID 68909298) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide
PubChem CID68909298
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide
SMILESCOc1cc(CN2CCN(c3nc4ccc(C(N)=O)cc4[nH]3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N5O4/c1-29-18-10-14(11-19(30-2)20(18)31-3)13-26-6-8-27(9-7-26)22-24-16-5-4-15(21(23)28)12-17(16)25-22/h4-5,10-12H,6-9,13H2,1-3H3,(H2,23,28)(H,24,25)
InChIKeyXJHQQNSHXJHEMD-UHFFFAOYSA-N
XLogP2.01
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide (CID 68909298) is 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide is COc1cc(CN2CCN(c3nc4ccc(C(N)=O)cc4[nH]3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide?
The InChIKey is XJHQQNSHXJHEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-29-18-10-14(11-19(30-2)20(18)31-3)13-26-6-8-27(9-7-26)22-24-16-5-4-15(21(23)28)12-17(16)25-22/h4-5,10-12H,6-9,13H2,1-3H3,(H2,23,28)(H,24,25).
What are the key properties of 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide?
2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 68909298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).