methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate

C18H22N4O4 — CID 110801390

IUPACmethyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C18H22N4O4/c1-26-18(25)5-4-16(23)21-6-8-22(9-7-21)17(24)11-13-2-3-14-15(10-13)20-12-19-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
InChIKeyHMDPCJOLHPSWST-UHFFFAOYSA-N
MW358.40 g/mol
LogP0.73
Rot. Bonds5

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

methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate (PubChem CID 110801390) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
PubChem CID110801390
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Namemethyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1
InChIInChI=1S/C18H22N4O4/c1-26-18(25)5-4-16(23)21-6-8-22(9-7-21)17(24)11-13-2-3-14-15(10-13)20-12-19-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20)
InChIKeyHMDPCJOLHPSWST-UHFFFAOYSA-N
XLogP0.73
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(3H-benzimidazol-5-yl)acetyl]piperazine-1-carboxylate
CID 110803448
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
ethyl 1-[2-(3H-benzimidazol-5-yl)acetyl]piperidine-4-carboxylate
CID 110772416
methyl 3-[3H-benzimidazol-5-ylmethyl(methyl)amino]propanoate
CID 115232458
methyl 4-[4-[2-(2-methyl-1,3-benzoxazol-6-yl)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 110801388
methyl 2-[3H-benzimidazol-5-ylmethyl(methyl)amino]acetate
CID 115232977
2-(3H-benzimidazol-5-yl)-1-[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]ethanone
CID 175654949
methyl 4-[4-[2-(3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797666
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
2-(3H-benzimidazol-5-yl)acetic acid;hydrochloride
CID 3046610
ethyl 2-(3H-benzimidazol-5-ylmethylamino)acetate
CID 115257391

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The IUPAC name of methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate (CID 110801390) is methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1CCN(C(=O)Cc2ccc3nc[nH]c3c2)CC1.
What is the InChIKey of methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
The InChIKey is HMDPCJOLHPSWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-26-18(25)5-4-16(23)21-6-8-22(9-7-21)17(24)11-13-2-3-14-15(10-13)20-12-19-14/h2-3,10,12H,4-9,11H2,1H3,(H,19,20).
What are the key properties of methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate?
methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate has a molecular weight of 358.40 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(3H-benzimidazol-5-yl)acetyl]piperazin-1-yl]-4-oxobutanoate is sourced from PubChem (CID 110801390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).