1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one

C20H22N4O3 — CID 172967923

IUPAC1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C20H22N4O3/c1-21-18-4-2-3-5-19(18)23(20(21)25)16-10-12-22(13-11-16)14-15-6-8-17(9-7-15)24(26)27/h2-9,16H,10-14H2,1H3
InChIKeyHDDWUFAURLBPHY-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.09
Rot. Bonds4

About 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one

1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 172967923) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one
PubChem CID172967923
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one
SMILESCn1c(=O)n(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21
InChIInChI=1S/C20H22N4O3/c1-21-18-4-2-3-5-19(18)23(20(21)25)16-10-12-22(13-11-16)14-15-6-8-17(9-7-15)24(26)27/h2-9,16H,10-14H2,1H3
InChIKeyHDDWUFAURLBPHY-UHFFFAOYSA-N
XLogP3.09
TPSA73.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one (CID 172967923) is 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one is Cn1c(=O)n(C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one?
The InChIKey is HDDWUFAURLBPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-21-18-4-2-3-5-19(18)23(20(21)25)16-10-12-22(13-11-16)14-15-6-8-17(9-7-15)24(26)27/h2-9,16H,10-14H2,1H3.
What are the key properties of 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one?
1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 366.42 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 172967923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).