methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate

C15H18N4O3 — CID 110803448

IUPACmethyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H18N4O3/c1-22-15(21)19-6-4-18(5-7-19)14(20)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyKLHQRWNBQNNYDP-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.02
Rot. Bonds2

About methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate

methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate (PubChem CID 110803448) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate
PubChem CID110803448
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Namemethyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C15H18N4O3/c1-22-15(21)19-6-4-18(5-7-19)14(20)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8,10H,4-7,9H2,1H3,(H,16,17)
InChIKeyKLHQRWNBQNNYDP-UHFFFAOYSA-N
XLogP1.02
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801390
ethyl 1-[2-(3H-benzimidazol-5-yl)acetyl]piperidine-4-carboxylate
CID 110772416
2-(3H-benzimidazol-5-yl)-1-[4-(pyrazine-2-carbonyl)piperazin-1-yl]ethanone
CID 110814290
2-(3H-benzimidazol-5-yl)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802316
methyl 4-[2-(1-methylbenzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110803452
methyl 4-[2-(4-fluorophenyl)acetyl]piperazine-1-carboxylate
CID 110365716
2-(3H-benzimidazol-5-yl)-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 175654949
2-(3H-benzimidazol-5-yl)-N-(2-methoxyphenyl)acetamide
CID 110772471
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
methyl 4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808832
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
2-(3H-benzimidazol-5-yl)-1-[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
CID 92612204

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate (CID 110803448) is methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate is COC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
The InChIKey is KLHQRWNBQNNYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-22-15(21)19-6-4-18(5-7-19)14(20)9-11-2-3-12-13(8-11)17-10-16-12/h2-3,8,10H,4-7,9H2,1H3,(H,16,17).
What are the key properties of methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate?
methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 110803448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).