[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone

C24H26N4O3 — CID 44568543

IUPAC[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C24H26N4O3/c1-25-18-22(16-23(25)24(29)26-14-6-3-7-15-26)27(17-19-8-4-2-5-9-19)20-10-12-21(13-11-20)28(30)31/h2,4-5,8-13,16,18H,3,6-7,14-15,17H2,1H3
InChIKeyFIIHLSUUPYBBJL-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.90
Rot. Bonds6

About [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone

[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone (PubChem CID 44568543) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone
PubChem CID44568543
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone
SMILESCn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C24H26N4O3/c1-25-18-22(16-23(25)24(29)26-14-6-3-7-15-26)27(17-19-8-4-2-5-9-19)20-10-12-21(13-11-20)28(30)31/h2,4-5,8-13,16,18H,3,6-7,14-15,17H2,1H3
InChIKeyFIIHLSUUPYBBJL-UHFFFAOYSA-N
XLogP4.90
TPSA71.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone (CID 44568543) is [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone is Cn1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCCC1.
What is the InChIKey of [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone?
The InChIKey is FIIHLSUUPYBBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-25-18-22(16-23(25)24(29)26-14-6-3-7-15-26)27(17-19-8-4-2-5-9-19)20-10-12-21(13-11-20)28(30)31/h2,4-5,8-13,16,18H,3,6-7,14-15,17H2,1H3.
What are the key properties of [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone?
[4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone has a molecular weight of 418.50 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(N-benzyl-4-nitroanilino)-1-methylpyrrol-2-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 44568543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).