4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide

C17H23N3O — CID 60865560

IUPAC4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
SMILESCc1cc(CNCCCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C17H23N3O/c1-13-11-15(12-19-10-6-9-17(18)21)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3,(H2,18,21)
InChIKeyQINUBLSIBGJYOA-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.45
Rot. Bonds7

About 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide

4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide (PubChem CID 60865560) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide.

Molecular Properties

Compound Name4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
PubChem CID60865560
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide
SMILESCc1cc(CNCCCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C17H23N3O/c1-13-11-15(12-19-10-6-9-17(18)21)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3,(H2,18,21)
InChIKeyQINUBLSIBGJYOA-UHFFFAOYSA-N
XLogP2.45
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
CID 43553150
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-methoxypropan-1-amine
CID 43090159
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43235432
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 43214585
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636061
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-methylmethanamine
CID 43090175
2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanoic acid
CID 61499817
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
5-[(2-methyl-3-phenylimidazol-4-yl)methylamino]pentanamide
CID 106233404
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 106426179
2-[8-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylamino]octyl]guanidine
CID 155555399
2-[(2-chlorophenyl)methylamino]-1-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethanone
CID 110654722

Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide?
The IUPAC name of 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide (CID 60865560) is 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide.
What is the SMILES notation for 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide?
The canonical SMILES for 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide is Cc1cc(CNCCCC(N)=O)c(C)n1-c1ccccc1.
What is the InChIKey of 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide?
The InChIKey is QINUBLSIBGJYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-13-11-15(12-19-10-6-9-17(18)21)14(2)20(13)16-7-4-3-5-8-16/h3-5,7-8,11,19H,6,9-10,12H2,1-2H3,(H2,18,21).
What are the key properties of 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide?
4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide has a molecular weight of 285.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]butanamide is sourced from PubChem (CID 60865560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).