(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile

C17H29N3O3 — CID 130292685

IUPAC(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile
SMILESCOCCCNC1=C/C(=C(/C#N)C(O)NCCCOC)CCC1
InChIInChI=1S/C17H29N3O3/c1-22-10-4-8-19-15-7-3-6-14(12-15)16(13-18)17(21)20-9-5-11-23-2/h12,17,19-21H,3-11H2,1-2H3/b16-14-
InChIKeyOZOCWASXPDXTRQ-PEZBUJJGSA-N
MW323.44 g/mol
LogP1.44
Rot. Bonds11

About (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile

(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile (PubChem CID 130292685) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile.

Molecular Properties

Compound Name(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile
PubChem CID130292685
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile
SMILESCOCCCNC1=C/C(=C(/C#N)C(O)NCCCOC)CCC1
InChIInChI=1S/C17H29N3O3/c1-22-10-4-8-19-15-7-3-6-14(12-15)16(13-18)17(21)20-9-5-11-23-2/h12,17,19-21H,3-11H2,1-2H3/b16-14-
InChIKeyOZOCWASXPDXTRQ-PEZBUJJGSA-N
XLogP1.44
TPSA86.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile?
The IUPAC name of (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile (CID 130292685) is (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile.
What is the SMILES notation for (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile?
The canonical SMILES for (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile is COCCCNC1=C/C(=C(/C#N)C(O)NCCCOC)CCC1.
What is the InChIKey of (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile?
The InChIKey is OZOCWASXPDXTRQ-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-22-10-4-8-19-15-7-3-6-14(12-15)16(13-18)17(21)20-9-5-11-23-2/h12,17,19-21H,3-11H2,1-2H3/b16-14-.
What are the key properties of (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile?
(2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile has a molecular weight of 323.44 g/mol, XLogP of 1.44, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-hydroxy-3-(3-methoxypropylamino)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanenitrile is sourced from PubChem (CID 130292685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).