1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one

C20H28N4O3 — CID 110800794

IUPAC1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
SMILESCCCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C20H28N4O3/c1-4-5-6-18(25)23-9-11-24(12-10-23)19(26)14-15-7-8-16-17(13-15)22(3)20(27)21(16)2/h7-8,13H,4-6,9-12,14H2,1-3H3
InChIKeyTUJOPNXSJHLMMD-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.28
Rot. Bonds5

About 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one

1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one (PubChem CID 110800794) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
PubChem CID110800794
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one
SMILESCCCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)n(C)c(=O)n3C)CC1
InChIInChI=1S/C20H28N4O3/c1-4-5-6-18(25)23-9-11-24(12-10-23)19(26)14-15-7-8-16-17(13-15)22(3)20(27)21(16)2/h7-8,13H,4-6,9-12,14H2,1-3H3
InChIKeyTUJOPNXSJHLMMD-UHFFFAOYSA-N
XLogP1.28
TPSA67.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(3,4-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806763
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]piperazin-1-yl]pentan-1-one
CID 110365843
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110806647
5-(4-butanoylpiperazin-1-yl)sulfonyl-1,3-dimethylbenzimidazol-2-one
CID 19259560
1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797192
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
1-[4-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]pentan-1-one
CID 110797234
3-methyl-6-(4-pentanoyl-1,4-diazepane-1-carbonyl)-1,3-benzoxazol-2-one
CID 110806757
1,3-dimethyl-5-octanoylbenzimidazol-2-one
CID 62298843
1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]pentan-1-one
CID 110290585
1-methyl-5-[2-oxo-2-(4-propanoylpiperazin-1-yl)ethyl]-3H-indol-2-one
CID 110799888

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one?
The IUPAC name of 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one (CID 110800794) is 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one.
What is the SMILES notation for 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one?
The canonical SMILES for 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one is CCCCC(=O)N1CCN(C(=O)Cc2ccc3c(c2)n(C)c(=O)n3C)CC1.
What is the InChIKey of 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one?
The InChIKey is TUJOPNXSJHLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-4-5-6-18(25)23-9-11-24(12-10-23)19(26)14-15-7-8-16-17(13-15)22(3)20(27)21(16)2/h7-8,13H,4-6,9-12,14H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one?
1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one has a molecular weight of 372.47 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-oxo-2-(4-pentanoylpiperazin-1-yl)ethyl]benzimidazol-2-one is sourced from PubChem (CID 110800794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).