(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid

C18H25N3O2 — CID 122044649

IUPAC(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CCN(c2ccc(C#N)cc2)CC1)C(=O)O
InChIInChI=1S/C18H25N3O2/c1-2-3-4-17(18(22)23)20-15-9-11-21(12-10-15)16-7-5-14(13-19)6-8-16/h5-8,15,17,20H,2-4,9-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyFAFYXNDCYKTGRJ-KRWDZBQOSA-N
MW315.42 g/mol
LogP2.76
Rot. Bonds7

About (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid

(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid (PubChem CID 122044649) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
PubChem CID122044649
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid
SMILESCCCC[C@H](NC1CCN(c2ccc(C#N)cc2)CC1)C(=O)O
InChIInChI=1S/C18H25N3O2/c1-2-3-4-17(18(22)23)20-15-9-11-21(12-10-15)16-7-5-14(13-19)6-8-16/h5-8,15,17,20H,2-4,9-12H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyFAFYXNDCYKTGRJ-KRWDZBQOSA-N
XLogP2.76
TPSA76.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-hydroxy-2-[[1-(4-methylphenyl)piperidin-4-yl]amino]propanoic acid
CID 125441786
2-(cyclopropylamino)heptanoic acid
CID 43754511
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-(3-hydroxybutyl)urea
CID 111337334
4-[4-(4-butylcyclohexanecarbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716002
2-(cyclohexylamino)heptanoic acid
CID 60998800
1-(4-cyanophenyl)-N-pentan-2-ylpiperidine-3-carboxamide
CID 133278220
N-[2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]-2-oxo-1-phenylethyl]-3-methylbutanamide
CID 86883811
4-(4-methylpiperidin-1-yl)benzonitrile
CID 3152080
(2S)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]propanoylamino]hexanoic acid
CID 120615005
2-[1-(4-cyanophenyl)piperidin-4-yl]-N-(2,2-difluoroethyl)acetamide
CID 175649231
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 112698409

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid (CID 122044649) is (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid is CCCC[C@H](NC1CCN(c2ccc(C#N)cc2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid?
The InChIKey is FAFYXNDCYKTGRJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-4-17(18(22)23)20-15-9-11-21(12-10-15)16-7-5-14(13-19)6-8-16/h5-8,15,17,20H,2-4,9-12H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid?
(2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid has a molecular weight of 315.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-(4-cyanophenyl)piperidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 122044649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).