4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one

C25H27N5O2 — CID 47017728

IUPAC4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc2c1=O
InChIInChI=1S/C25H27N5O2/c1-2-3-15-30-24(31)19-11-5-4-10-18(19)22(28-30)25(32)29-14-8-9-17(16-29)23-26-20-12-6-7-13-21(20)27-23/h4-7,10-13,17H,2-3,8-9,14-16H2,1H3,(H,26,27)
InChIKeyCKZHPAZRCNJYEM-UHFFFAOYSA-N
MW429.52 g/mol
LogP4.09
Rot. Bonds5

About 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one

4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one (PubChem CID 47017728) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one.

Molecular Properties

Compound Name4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one
PubChem CID47017728
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one
SMILESCCCCn1nc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc2c1=O
InChIInChI=1S/C25H27N5O2/c1-2-3-15-30-24(31)19-11-5-4-10-18(19)22(28-30)25(32)29-14-8-9-17(16-29)23-26-20-12-6-7-13-21(20)27-23/h4-7,10-13,17H,2-3,8-9,14-16H2,1H3,(H,26,27)
InChIKeyCKZHPAZRCNJYEM-UHFFFAOYSA-N
XLogP4.09
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-isoquinolin-1-ylmethanone
CID 70722462
4-[(3R)-3-ethoxypiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 95582769
4-[(3R)-3-methylpiperidine-1-carbonyl]-2-propylphthalazin-1-one
CID 2108113
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-butoxyphenyl)methanone
CID 46692363
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753
1-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]propan-1-one
CID 51327259
[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 91946785
2-butyl-4-(4-methylpiperazine-1-carbonyl)phthalazin-1-one
CID 9452362
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethylthiadiazol-5-yl)methanone
CID 95868526
4-[4-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-propan-2-ylphthalazin-1-one
CID 55536470
3-[(3R)-3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 51649138
3-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2H-isoquinolin-1-one
CID 24675834

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one?
The IUPAC name of 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one (CID 47017728) is 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one.
What is the SMILES notation for 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one?
The canonical SMILES for 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one is CCCCn1nc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)c2ccccc2c1=O.
What is the InChIKey of 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one?
The InChIKey is CKZHPAZRCNJYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-2-3-15-30-24(31)19-11-5-4-10-18(19)22(28-30)25(32)29-14-8-9-17(16-29)23-26-20-12-6-7-13-21(20)27-23/h4-7,10-13,17H,2-3,8-9,14-16H2,1H3,(H,26,27).
What are the key properties of 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one?
4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one has a molecular weight of 429.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1H-benzimidazol-2-yl)piperidine-1-carbonyl]-2-butylphthalazin-1-one is sourced from PubChem (CID 47017728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).