benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate

C21H22N4O4 — CID 138028988

IUPACbenzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2cccc3[nH]c(CO)nc23)CC1
InChIInChI=1S/C21H22N4O4/c26-13-18-22-17-8-4-7-16(19(17)23-18)20(27)24-9-11-25(12-10-24)21(28)29-14-15-5-2-1-3-6-15/h1-8,26H,9-14H2,(H,22,23)
InChIKeyRFOORFMOIDFPDA-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.15
Rot. Bonds4

About benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate

benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate (PubChem CID 138028988) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate
PubChem CID138028988
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Namebenzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)c2cccc3[nH]c(CO)nc23)CC1
InChIInChI=1S/C21H22N4O4/c26-13-18-22-17-8-4-7-16(19(17)23-18)20(27)24-9-11-25(12-10-24)21(28)29-14-15-5-2-1-3-6-15/h1-8,26H,9-14H2,(H,22,23)
InChIKeyRFOORFMOIDFPDA-UHFFFAOYSA-N
XLogP2.15
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate (CID 138028988) is benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)c2cccc3[nH]c(CO)nc23)CC1.
What is the InChIKey of benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is RFOORFMOIDFPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-13-18-22-17-8-4-7-16(19(17)23-18)20(27)24-9-11-25(12-10-24)21(28)29-14-15-5-2-1-3-6-15/h1-8,26H,9-14H2,(H,22,23).
What are the key properties of benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate?
benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(hydroxymethyl)-1H-benzimidazole-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 138028988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).