[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone

C24H26N4O3 — CID 44568408

IUPAC[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-18-5-7-19(8-6-18)16-27(20-9-11-21(12-10-20)28(30)31)22-15-23(25(2)17-22)24(29)26-13-3-4-14-26/h5-12,15,17H,3-4,13-14,16H2,1-2H3
InChIKeyCYGMIPBSBBLIPQ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.82
Rot. Bonds6

About [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone

[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568408) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568408
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-18-5-7-19(8-6-18)16-27(20-9-11-21(12-10-20)28(30)31)22-15-23(25(2)17-22)24(29)26-13-3-4-14-26/h5-12,15,17H,3-4,13-14,16H2,1-2H3
InChIKeyCYGMIPBSBBLIPQ-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
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 [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568408) is [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(CN(c2ccc([N+](=O)[O-])cc2)c2cc(C(=O)N3CCCC3)n(C)c2)cc1.
What is the InChIKey of [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is CYGMIPBSBBLIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-18-5-7-19(8-6-18)16-27(20-9-11-21(12-10-20)28(30)31)22-15-23(25(2)17-22)24(29)26-13-3-4-14-26/h5-12,15,17H,3-4,13-14,16H2,1-2H3.
What are the key properties of [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 418.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-[N-[(4-methylphenyl)methyl]-4-nitroanilino]pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).