1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one

C20H28N2O2 — CID 143376062

IUPAC1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1CCCC(=O)c1ccc(CC[C@@H](N)CO)n1C
InChIInChI=1S/C20H28N2O2/c1-15-6-3-4-7-16(15)8-5-9-20(24)19-13-12-18(22(19)2)11-10-17(21)14-23/h3-4,6-7,12-13,17,23H,5,8-11,14,21H2,1-2H3/t17-/m1/s1
InChIKeySNWMUZKAOMUHKH-QGZVFWFLSA-N
MW328.46 g/mol
LogP2.79
Rot. Bonds9

About 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one

1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one (PubChem CID 143376062) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one
PubChem CID143376062
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one
SMILESCc1ccccc1CCCC(=O)c1ccc(CC[C@@H](N)CO)n1C
InChIInChI=1S/C20H28N2O2/c1-15-6-3-4-7-16(15)8-5-9-20(24)19-13-12-18(22(19)2)11-10-17(21)14-23/h3-4,6-7,12-13,17,23H,5,8-11,14,21H2,1-2H3/t17-/m1/s1
InChIKeySNWMUZKAOMUHKH-QGZVFWFLSA-N
XLogP2.79
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylphenyl)butanamide
CID 22103596
6-(2-methylphenyl)hex-2-ynoic acid
CID 118039805
1-(2-methylphenyl)heptan-3-amine
CID 105125604
N-methyl-4-(2-methylphenyl)butanamide
CID 67667120
3-(2-methylphenyl)propyl hydrogen carbonate
CID 150352132
N-methoxy-4-(2-methylphenyl)butanamide
CID 110611839
3-amino-5-methyl-8-(2-methylphenyl)octanoic acid
CID 11471040
4-(2-methylphenyl)butyl acetate
CID 145430143
1-(2-methylphenyl)oct-7-yn-3-amine
CID 105179672
2-methyl-6-(2-methylphenyl)hexan-3-amine
CID 64505350
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
2-amino-4-phenylbutan-1-ol
CID 159249603

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one?
The IUPAC name of 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one (CID 143376062) is 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one.
What is the SMILES notation for 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one?
The canonical SMILES for 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one is Cc1ccccc1CCCC(=O)c1ccc(CC[C@@H](N)CO)n1C.
What is the InChIKey of 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one?
The InChIKey is SNWMUZKAOMUHKH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-15-6-3-4-7-16(15)8-5-9-20(24)19-13-12-18(22(19)2)11-10-17(21)14-23/h3-4,6-7,12-13,17,23H,5,8-11,14,21H2,1-2H3/t17-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one?
1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one has a molecular weight of 328.46 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-amino-4-hydroxybutyl]-1-methylpyrrol-2-yl]-4-(2-methylphenyl)butan-1-one is sourced from PubChem (CID 143376062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).