6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid

C17H30N4O3 — CID 108845222

IUPAC6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H30N4O3/c1-3-21(4-2)12-8-10-19-14-15(13-18)17(24)20-11-7-5-6-9-16(22)23/h14,19H,3-12H2,1-2H3,(H,20,24)(H,22,23)/b15-14-
InChIKeyAIIYYELUVXHJDH-PFONDFGASA-N
MW338.45 g/mol
LogP1.48
Rot. Bonds14

About 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid

6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid (PubChem CID 108845222) has the molecular formula C17H30N4O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
PubChem CID108845222
Molecular FormulaC17H30N4O3
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid
SMILESCCN(CC)CCCN/C=C(/C#N)C(=O)NCCCCCC(=O)O
InChIInChI=1S/C17H30N4O3/c1-3-21(4-2)12-8-10-19-14-15(13-18)17(24)20-11-7-5-6-9-16(22)23/h14,19H,3-12H2,1-2H3,(H,20,24)(H,22,23)/b15-14-
InChIKeyAIIYYELUVXHJDH-PFONDFGASA-N
XLogP1.48
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid with MolForge

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Related Compounds

4-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]butanoic acid
CID 108845968
6-[[(Z)-2-cyano-3-(3-hydroxypropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845218
6-[[(Z)-3-(2-carboxyethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845044
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
6-[[(Z)-3-(2-acetamidoethylamino)-2-cyanoprop-2-enoyl]amino]hexanoic acid
CID 108845300
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
3-[[(Z)-3-(butylamino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108833555
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-piperazin-1-ylethyl)prop-2-enamide
CID 108863983
(Z)-2-cyano-3-[3-(diethylamino)propylamino]-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 108863067
4-[[(Z)-3-(2-chloroethylamino)-2-cyano-3-oxoprop-1-enyl]amino]butanoic acid
CID 108854435
6-[[(Z)-2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]amino]hexanoic acid
CID 108835113

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid (CID 108845222) is 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid is CCN(CC)CCCN/C=C(/C#N)C(=O)NCCCCCC(=O)O.
What is the InChIKey of 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid?
The InChIKey is AIIYYELUVXHJDH-PFONDFGASA-N. The full InChI is InChI=1S/C17H30N4O3/c1-3-21(4-2)12-8-10-19-14-15(13-18)17(24)20-11-7-5-6-9-16(22)23/h14,19H,3-12H2,1-2H3,(H,20,24)(H,22,23)/b15-14-.
What are the key properties of 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid?
6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid has a molecular weight of 338.45 g/mol, XLogP of 1.48, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(Z)-2-cyano-3-[3-(diethylamino)propylamino]prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 108845222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).