1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone

C28H39N3O2 — CID 67543074

IUPAC1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)cc1
InChIInChI=1S/C28H39N3O2/c1-29(2)25-14-12-23(13-15-25)28(32)22-31-19-7-11-27(31)24-9-6-10-26(21-24)33-20-8-18-30-16-4-3-5-17-30/h6,9-10,12-15,21,27H,3-5,7-8,11,16-20,22H2,1-2H3
InChIKeyKKVGQZRPKMYWMI-UHFFFAOYSA-N
MW449.64 g/mol
LogP5.03
Rot. Bonds10

About 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone

1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone (PubChem CID 67543074) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
PubChem CID67543074
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC Name1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
SMILESCN(C)c1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)cc1
InChIInChI=1S/C28H39N3O2/c1-29(2)25-14-12-23(13-15-25)28(32)22-31-19-7-11-27(31)24-9-6-10-26(21-24)33-20-8-18-30-16-4-3-5-17-30/h6,9-10,12-15,21,27H,3-5,7-8,11,16-20,22H2,1-2H3
InChIKeyKKVGQZRPKMYWMI-UHFFFAOYSA-N
XLogP5.03
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylsulfanylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 67545408
1-(4-imidazol-1-ylphenyl)-2-[2-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone
CID 67542343
1-(2-methoxyphenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67543421
4-[(6R,10bS)-9-(3-piperidin-1-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]-N,N-dimethylaniline
CID 59383377
1-(3-nitrophenyl)-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanol
CID 67542632
1-[3-(3-cyclopropylphenoxy)propyl]pyrrolidine
CID 91040173
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
N-methyl-1-[[3-(3-piperidin-1-ylpropoxy)phenyl]methyl]pyrrolidine-2-carboxamide
CID 91840346
2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86916010
N-cyclohexyl-N-ethyl-6-(3-piperidin-1-ylpropoxy)naphthalene-2-carboxamide
CID 69070712
ethyl 2-[2-(3-methoxyphenyl)pyrrolidin-1-yl]acetate
CID 51075197
1-[4-(3-ethylphenoxy)butyl]piperidine;oxalic acid
CID 2922693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone (CID 67543074) is 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone is CN(C)c1ccc(C(=O)CN2CCCC2c2cccc(OCCCN3CCCCC3)c2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
The InChIKey is KKVGQZRPKMYWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-29(2)25-14-12-23(13-15-25)28(32)22-31-19-7-11-27(31)24-9-6-10-26(21-24)33-20-8-18-30-16-4-3-5-17-30/h6,9-10,12-15,21,27H,3-5,7-8,11,16-20,22H2,1-2H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone?
1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone has a molecular weight of 449.64 g/mol, XLogP of 5.03, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2-[2-[3-(3-piperidin-1-ylpropoxy)phenyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 67543074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).