1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one

C17H26N2O — CID 82100069

IUPAC1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one
SMILESCC(NCCCCN1CCCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H26N2O/c1-15(17(20)16-9-3-2-4-10-16)18-11-5-6-12-19-13-7-8-14-19/h2-4,9-10,15,18H,5-8,11-14H2,1H3
InChIKeyPUTXYABTBJNOIL-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.72
Rot. Bonds8

About 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one

1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one (PubChem CID 82100069) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one.

Molecular Properties

Compound Name1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one
PubChem CID82100069
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one
SMILESCC(NCCCCN1CCCC1)C(=O)c1ccccc1
InChIInChI=1S/C17H26N2O/c1-15(17(20)16-9-3-2-4-10-16)18-11-5-6-12-19-13-7-8-14-19/h2-4,9-10,15,18H,5-8,11-14H2,1H3
InChIKeyPUTXYABTBJNOIL-UHFFFAOYSA-N
XLogP2.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-morpholin-4-ylpropylamino)-1-phenylpropan-1-one
CID 82100038
2-(3-piperidin-1-ylpropylamino)propanoic acid
CID 66172280
N-[3-[(1-oxo-1-phenylpropan-2-yl)amino]propyl]acetamide
CID 82100086
3-(azepan-1-yl)-2-methyl-1-phenylpropan-1-one
CID 2848399
N-[2-[(1-oxo-1-phenylpropan-2-yl)amino]ethyl]acetamide
CID 82100041
N-pentyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60721100
N-[(1S)-1-(2-chlorophenyl)ethyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657896
N-[1-(2-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43096146
1-[2-(1-phenylethylamino)ethyl]-3-(3-piperidin-1-ylpropyl)urea
CID 143176399
2-(2-piperidin-1-ylethylamino)propanoic acid
CID 43467348
1-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 43203842
N-tert-butyl-2-(3-pyrrolidin-1-ylpropylamino)propanamide
CID 60677024

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one?
The IUPAC name of 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one (CID 82100069) is 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one.
What is the SMILES notation for 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one?
The canonical SMILES for 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one is CC(NCCCCN1CCCC1)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one?
The InChIKey is PUTXYABTBJNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-15(17(20)16-9-3-2-4-10-16)18-11-5-6-12-19-13-7-8-14-19/h2-4,9-10,15,18H,5-8,11-14H2,1H3.
What are the key properties of 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one?
1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(4-pyrrolidin-1-ylbutylamino)propan-1-one is sourced from PubChem (CID 82100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).