cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

C13H18N2O3 — CID 140655667

IUPACcyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C\C(=O)OC#N)CCC1
InChIInChI=1S/C13H18N2O3/c1-17-7-3-6-15-12-5-2-4-11(8-12)9-13(16)18-10-14/h8-9,15H,2-7H2,1H3/b11-9-
InChIKeyNYEDJVUIMDUFNB-LUAWRHEFSA-N
MW250.30 g/mol
LogP1.63
Rot. Bonds6

About cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate

cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 140655667) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Namecyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID140655667
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namecyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCOCCCNC1=C/C(=C\C(=O)OC#N)CCC1
InChIInChI=1S/C13H18N2O3/c1-17-7-3-6-15-12-5-2-4-11(8-12)9-13(16)18-10-14/h8-9,15H,2-7H2,1H3/b11-9-
InChIKeyNYEDJVUIMDUFNB-LUAWRHEFSA-N
XLogP1.63
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate 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

3-methoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319863
3,4-dimethoxybutyl (2Z)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 78319457
2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
2-methylpropyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 163697076
3-(4-methoxybutylamino)cyclopent-2-en-1-one
CID 104788426
2-butoxyethyl (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]propanoate
CID 153391286
2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
CID 138528715
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
CID 138528730
2-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
3-(hexylamino)cyclohex-2-en-1-one
CID 137320218
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505

Frequently Asked Questions

What is the IUPAC name of cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate (CID 140655667) is cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is COCCCNC1=C/C(=C\C(=O)OC#N)CCC1.
What is the InChIKey of cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is NYEDJVUIMDUFNB-LUAWRHEFSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-17-7-3-6-15-12-5-2-4-11(8-12)9-13(16)18-10-14/h8-9,15H,2-7H2,1H3/b11-9-.
What are the key properties of cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate?
cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 250.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyano (2Z)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 140655667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).