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

C24H29N5O3 — CID 44578976

IUPAC3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H29N5O3/c30-24-25-21-6-2-4-8-23(21)28(24)20-11-15-27(16-12-20)19-9-13-26(14-10-19)17-18-5-1-3-7-22(18)29(31)32/h1-8,19-20H,9-17H2,(H,25,30)
InChIKeyRCRAYIPXTHUIJR-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.54
Rot. Bonds5

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

3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 44578976) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID44578976
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Name3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C24H29N5O3/c30-24-25-21-6-2-4-8-23(21)28(24)20-11-15-27(16-12-20)19-9-13-26(14-10-19)17-18-5-1-3-7-22(18)29(31)32/h1-8,19-20H,9-17H2,(H,25,30)
InChIKeyRCRAYIPXTHUIJR-UHFFFAOYSA-N
XLogP3.54
TPSA87.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 44578976) is 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is RCRAYIPXTHUIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c30-24-25-21-6-2-4-8-23(21)28(24)20-11-15-27(16-12-20)19-9-13-26(14-10-19)17-18-5-1-3-7-22(18)29(31)32/h1-8,19-20H,9-17H2,(H,25,30).
What are the key properties of 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 435.53 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-[(2-nitrophenyl)methyl]piperidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 44578976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).