3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H28N4O3 — CID 46631968

IUPAC3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1C
InChIInChI=1S/C23H28N4O3/c1-13-20(16(4)28)14(2)24-21(13)22(29)15(3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-23(27)30/h5-8,15,17,24H,9-12H2,1-4H3,(H,25,30)
InChIKeyCCKGPMQJRKOGMH-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.39
Rot. Bonds5

About 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 46631968) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID46631968
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1C
InChIInChI=1S/C23H28N4O3/c1-13-20(16(4)28)14(2)24-21(13)22(29)15(3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-23(27)30/h5-8,15,17,24H,9-12H2,1-4H3,(H,25,30)
InChIKeyCCKGPMQJRKOGMH-UHFFFAOYSA-N
XLogP3.39
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[1-(3,4-dihydroxyphenyl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 12915841
N-cyclohexyl-N-methyl-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 78819042
N-(4-bromophenyl)-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46631954
3-[1-[1-(2,3-dihydro-1-benzothiophen-5-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21281792
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-1-one
CID 40882684
3-[1-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 40880204
N-[4-(difluoromethoxy)phenyl]-2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propanamide
CID 46632003
3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735717
N-[2-oxo-1-(1-propan-2-ylpiperidin-4-yl)-3H-benzimidazol-5-yl]acetamide
CID 58885028
N-(4-acetylphenyl)-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 24735688
2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]acetamide
CID 57054370
3-[1-(4-propan-2-ylbenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 55431766

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 46631968) is 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is CC(=O)c1c(C)[nH]c(C(=O)C(C)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1C.
What is the InChIKey of 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is CCKGPMQJRKOGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-13-20(16(4)28)14(2)24-21(13)22(29)15(3)26-11-9-17(10-12-26)27-19-8-6-5-7-18(19)25-23(27)30/h5-8,15,17,24H,9-12H2,1-4H3,(H,25,30).
What are the key properties of 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 408.50 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 46631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).