1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile

C12H22N4O — CID 10014450

IUPAC1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10?,11-/m0/s1
InChIKeyRVIRSPCRFRPYII-DTIOYNMSSA-N
MW238.33 g/mol
LogP0.35
Rot. Bonds5

About 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile

1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile (PubChem CID 10014450) has the molecular formula C12H22N4O and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile.

Molecular Properties

Compound Name1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
PubChem CID10014450
Molecular FormulaC12H22N4O
Molecular Weight238.33 g/mol
Exact Mass238.18
IUPAC Name1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile
SMILESN#CC1CCCCN1C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10?,11-/m0/s1
InChIKeyRVIRSPCRFRPYII-DTIOYNMSSA-N
XLogP0.35
TPSA96.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carbaldehyde
CID 173326830
(2R)-1-(2,6-diaminohexanoyl)pyrrolidine-2-carboxylic acid
CID 67280679
(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carboxylic acid;hydrobromide
CID 131697995
(2S)-1-[2-amino-5-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-oxopentanoyl]pyrrolidine-2-carbonitrile
CID 67392154
1-(2-aminoacetyl)piperidine-2-carbonitrile;butan-1-amine
CID 142937073
(2S)-1-[(2S)-2,5-diaminopentanoyl]pyrrolidine-2-carbaldehyde
CID 173376381
(2S)-1-[(2S)-6-amino-2-(3-phenylprop-2-enylamino)hexanoyl]pyrrolidine-2-carbonitrile
CID 69236639
(2S)-1-[(2S)-2-amino-5-[bis(3-phenylprop-2-enyl)amino]pentanoyl]pyrrolidine-2-carbonitrile
CID 91001980
(2S)-1-[(2S)-2-amino-6-[2-cyano-4-(trifluoromethyl)anilino]hexanoyl]pyrrolidine-2-carbonitrile
CID 139926631
(2S)-2,6-diamino-1-(2-diphenoxyphosphorylpiperidin-1-yl)hexan-1-one
CID 10052311
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
2-cyano-N-ethyl-N-methylpiperidine-1-carboxamide
CID 79159844

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The IUPAC name of 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile (CID 10014450) is 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile.
What is the SMILES notation for 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The canonical SMILES for 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile is N#CC1CCCCN1C(=O)[C@@H](N)CCCCN.
What is the InChIKey of 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
The InChIKey is RVIRSPCRFRPYII-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H22N4O/c13-7-3-1-6-11(15)12(17)16-8-4-2-5-10(16)9-14/h10-11H,1-8,13,15H2/t10?,11-/m0/s1.
What are the key properties of 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile?
1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile has a molecular weight of 238.33 g/mol, XLogP of 0.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,6-diaminohexanoyl]piperidine-2-carbonitrile is sourced from PubChem (CID 10014450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).