1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one

C22H32N2O2 — CID 11993068

IUPAC1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
SMILESCc1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)n2C)c1
InChIInChI=1S/C22H32N2O2/c1-17-7-6-9-18(15-17)8-4-5-10-21(26)20-12-11-19(24(20)3)13-14-22(2,23)16-25/h6-7,9,11-12,15,25H,4-5,8,10,13-14,16,23H2,1-3H3
InChIKeyDQFHAPOZVVDDLU-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.57
Rot. Bonds10

About 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one

1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one (PubChem CID 11993068) has the molecular formula C22H32N2O2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one.

Molecular Properties

Compound Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
PubChem CID11993068
Molecular FormulaC22H32N2O2
Molecular Weight356.51 g/mol
Exact Mass356.25
IUPAC Name1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one
SMILESCc1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)n2C)c1
InChIInChI=1S/C22H32N2O2/c1-17-7-6-9-18(15-17)8-4-5-10-21(26)20-12-11-19(24(20)3)13-14-22(2,23)16-25/h6-7,9,11-12,15,25H,4-5,8,10,13-14,16,23H2,1-3H3
InChIKeyDQFHAPOZVVDDLU-UHFFFAOYSA-N
XLogP3.57
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one?
The IUPAC name of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one (CID 11993068) is 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one.
What is the SMILES notation for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one?
The canonical SMILES for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one is Cc1cccc(CCCCC(=O)c2ccc(CCC(C)(N)CO)n2C)c1.
What is the InChIKey of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one?
The InChIKey is DQFHAPOZVVDDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2/c1-17-7-6-9-18(15-17)8-4-5-10-21(26)20-12-11-19(24(20)3)13-14-22(2,23)16-25/h6-7,9,11-12,15,25H,4-5,8,10,13-14,16,23H2,1-3H3.
What are the key properties of 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one?
1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one has a molecular weight of 356.51 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-amino-4-hydroxy-3-methylbutyl)-1-methylpyrrol-2-yl]-5-(3-methylphenyl)pentan-1-one is sourced from PubChem (CID 11993068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).