1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one

C21H27NO2 — CID 139795003

IUPAC1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one
SMILESCCCCCNC(CC(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-4-8-15-22-20(17-9-6-5-7-10-17)16-21(23)18-11-13-19(24-2)14-12-18/h5-7,9-14,20,22H,3-4,8,15-16H2,1-2H3
InChIKeyJAKRBNUZFOCOJC-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.79
Rot. Bonds10

About 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one

1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one (PubChem CID 139795003) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one
PubChem CID139795003
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one
SMILESCCCCCNC(CC(=O)c1ccc(OC)cc1)c1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-4-8-15-22-20(17-9-6-5-7-10-17)16-21(23)18-11-13-19(24-2)14-12-18/h5-7,9-14,20,22H,3-4,8,15-16H2,1-2H3
InChIKeyJAKRBNUZFOCOJC-UHFFFAOYSA-N
XLogP4.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.79
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

3-(hydroxyamino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 15639389
3-anilino-3-(4-ethoxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 132592185
3-anilino-1-(4-chlorophenyl)-3-(4-methoxyphenyl)propan-1-one
CID 12996503
(3R)-3-(4-ethylanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 100816884
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
(3R)-3-(4-butoxyphenyl)-3-(4-iodoanilino)-1-(4-methoxyphenyl)propan-1-one
CID 98419479
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
(3S)-3-[[3-(4-ethoxyphenyl)-3-oxopropyl]amino]-3-phenylpropanoic acid
CID 2259489
1,5-bis(4-pentoxyphenyl)-3-phenylpentane-1,5-dione
CID 3785979
3-anilino-3-(4-methoxyphenyl)-1-(4-nitrophenyl)propan-1-one
CID 2947002
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one (CID 139795003) is 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one is CCCCCNC(CC(=O)c1ccc(OC)cc1)c1ccccc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one?
The InChIKey is JAKRBNUZFOCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-8-15-22-20(17-9-6-5-7-10-17)16-21(23)18-11-13-19(24-2)14-12-18/h5-7,9-14,20,22H,3-4,8,15-16H2,1-2H3.
What are the key properties of 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one?
1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one has a molecular weight of 325.45 g/mol, XLogP of 4.79, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(pentylamino)-3-phenylpropan-1-one is sourced from PubChem (CID 139795003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).