4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one

C27H30N2O2 — CID 22049070

IUPAC4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one
SMILESNc1cccc(C2CCN(CCCC(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H30N2O2/c28-24-7-4-6-23(20-24)21-15-18-29(19-16-21)17-5-10-27(30)22-11-13-26(14-12-22)31-25-8-2-1-3-9-25/h1-4,6-9,11-14,20-21H,5,10,15-19,28H2
InChIKeyPMEYTCSXGZEZKP-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.90
Rot. Bonds8

About 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one

4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one (PubChem CID 22049070) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one.

Molecular Properties

Compound Name4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one
PubChem CID22049070
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one
SMILESNc1cccc(C2CCN(CCCC(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1
InChIInChI=1S/C27H30N2O2/c28-24-7-4-6-23(20-24)21-15-18-29(19-16-21)17-5-10-27(30)22-11-13-26(14-12-22)31-25-8-2-1-3-9-25/h1-4,6-9,11-14,20-21H,5,10,15-19,28H2
InChIKeyPMEYTCSXGZEZKP-UHFFFAOYSA-N
XLogP5.90
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-[4-oxo-4-(4-phenoxyphenyl)butyl]piperidin-4-yl]phenyl]propanamide
CID 22049474
3-[1-(4-aminobutyl)piperidin-4-yl]aniline
CID 54467762
4-[4-(3-methoxyphenyl)piperidin-1-yl]butanoic acid
CID 119135089
2-(3-methoxyphenyl)-N-[3-[1-(4-oxo-4-phenylbutyl)piperidin-4-yl]phenyl]acetamide
CID 22049519
N-[3-[1-[4-(4-chlorophenyl)-4-oxobutyl]piperidin-4-yl]phenyl]acetamide
CID 16756402
1-(4-phenoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 82051060
6-[4-(4-phenylpiperidin-1-yl)butanoyl]-3,4-dihydro-1H-quinolin-2-one
CID 13120821
2-methyl-N-[3-[1-(5-oxo-5-phenylpentyl)piperidin-4-yl]phenyl]propanamide
CID 22049393
1-(4-phenoxyphenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 15870243
1-[5-(4-chlorophenyl)pentyl]-4-phenylpiperidine;1-phenyl-5-(4-phenylpiperidin-1-yl)pentan-1-one
CID 160861580
[3-[1-(3-aminopropyl)piperidin-4-yl]phenyl] N-benzylcarbamate
CID 69474634
4-hydroxy-1-(4-phenoxyphenyl)butan-1-one
CID 98016741

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one?
The IUPAC name of 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one (CID 22049070) is 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one.
What is the SMILES notation for 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one?
The canonical SMILES for 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one is Nc1cccc(C2CCN(CCCC(=O)c3ccc(Oc4ccccc4)cc3)CC2)c1.
What is the InChIKey of 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one?
The InChIKey is PMEYTCSXGZEZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c28-24-7-4-6-23(20-24)21-15-18-29(19-16-21)17-5-10-27(30)22-11-13-26(14-12-22)31-25-8-2-1-3-9-25/h1-4,6-9,11-14,20-21H,5,10,15-19,28H2.
What are the key properties of 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one?
4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one has a molecular weight of 414.55 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminophenyl)piperidin-1-yl]-1-(4-phenoxyphenyl)butan-1-one is sourced from PubChem (CID 22049070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).