[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

C26H31N3O2 — CID 44568355

IUPAC[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C26H31N3O2/c1-19-12-20(2)14-23(13-19)29(16-21-6-8-22(18-30)9-7-21)24-15-25(27(3)17-24)26(31)28-10-4-5-11-28/h6-9,12-15,17,30H,4-5,10-11,16,18H2,1-3H3
InChIKeyUFQDWXYZGWHYFO-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.71
Rot. Bonds6

About [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone

[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 44568355) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID44568355
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1
InChIInChI=1S/C26H31N3O2/c1-19-12-20(2)14-23(13-19)29(16-21-6-8-22(18-30)9-7-21)24-15-25(27(3)17-24)26(31)28-10-4-5-11-28/h6-9,12-15,17,30H,4-5,10-11,16,18H2,1-3H3
InChIKeyUFQDWXYZGWHYFO-UHFFFAOYSA-N
XLogP4.71
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 44568355) is [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1cc(C)cc(N(Cc2ccc(CO)cc2)c2cc(C(=O)N3CCCC3)n(C)c2)c1.
What is the InChIKey of [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is UFQDWXYZGWHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-19-12-20(2)14-23(13-19)29(16-21-6-8-22(18-30)9-7-21)24-15-25(27(3)17-24)26(31)28-10-4-5-11-28/h6-9,12-15,17,30H,4-5,10-11,16,18H2,1-3H3.
What are the key properties of [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 417.55 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[4-(hydroxymethyl)phenyl]methyl]-3,5-dimethylanilino]-1-methylpyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 44568355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).