6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid

C28H38N2O3 — CID 172858722

IUPAC6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid
SMILESCCC(=O)N(c1ccc(CCCCCC(=O)O)cc1)C1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-3-27(31)30(25-16-14-23(15-17-25)10-6-4-9-13-28(32)33)26-18-20-29(21-19-26)22(2)24-11-7-5-8-12-24/h5,7-8,11-12,14-17,22,26H,3-4,6,9-10,13,18-21H2,1-2H3,(H,32,33)
InChIKeyZBITUSHOKYGUTB-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.84
Rot. Bonds11

About 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid

6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid (PubChem CID 172858722) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid.

Molecular Properties

Compound Name6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid
PubChem CID172858722
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid
SMILESCCC(=O)N(c1ccc(CCCCCC(=O)O)cc1)C1CCN(C(C)c2ccccc2)CC1
InChIInChI=1S/C28H38N2O3/c1-3-27(31)30(25-16-14-23(15-17-25)10-6-4-9-13-28(32)33)26-18-20-29(21-19-26)22(2)24-11-7-5-8-12-24/h5,7-8,11-12,14-17,22,26H,3-4,6,9-10,13,18-21H2,1-2H3,(H,32,33)
InChIKeyZBITUSHOKYGUTB-UHFFFAOYSA-N
XLogP5.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-N-[1-[(2S)-1-phenylpropan-2-yl]piperidin-4-yl]propanamide
CID 36689715
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 3345
N-[(3R,4S)-3-methoxy-1-(1-phenylethyl)piperidin-4-yl]-N-phenylpropanamide
CID 86744623
2-[[2-[[2-[[2-[[3-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]carbamoylamino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 172832781
ethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 160668171
1,1-diethoxyethane;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 166758697
N-[1-[1-(1,3-benzodioxol-5-yl)propan-2-yl]piperidin-4-yl]-N-phenylpropanamide;hydrochloride
CID 165365092
5-oxo-5-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethylamino]pentanoic acid
CID 156738344
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide azide
CID 126650510
N-(1-butylpiperidin-4-yl)-N-phenylpropanamide
CID 91753688
N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide sulfate
CID 53341505
but-2-enedioic acid;N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 68613507

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid?
The IUPAC name of 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid (CID 172858722) is 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid.
What is the SMILES notation for 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid?
The canonical SMILES for 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid is CCC(=O)N(c1ccc(CCCCCC(=O)O)cc1)C1CCN(C(C)c2ccccc2)CC1.
What is the InChIKey of 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid?
The InChIKey is ZBITUSHOKYGUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-27(31)30(25-16-14-23(15-17-25)10-6-4-9-13-28(32)33)26-18-20-29(21-19-26)22(2)24-11-7-5-8-12-24/h5,7-8,11-12,14-17,22,26H,3-4,6,9-10,13,18-21H2,1-2H3,(H,32,33).
What are the key properties of 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid?
6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid has a molecular weight of 450.62 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[1-(1-phenylethyl)piperidin-4-yl]-propanoylamino]phenyl]hexanoic acid is sourced from PubChem (CID 172858722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).