4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate

C15H22N2O3 — CID 146177832

IUPAC4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCNC1=C/C(=C(/C#N)C(=O)OCCCCOC)CCC1
InChIInChI=1S/C15H22N2O3/c1-17-13-7-5-6-12(10-13)14(11-16)15(18)20-9-4-3-8-19-2/h10,17H,3-9H2,1-2H3/b14-12-
InChIKeyXJZLZAHGMQKAFC-OWBHPGMISA-N
MW278.35 g/mol
LogP2.06
Rot. Bonds7

About 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate

4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 146177832) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID146177832
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate
SMILESCNC1=C/C(=C(/C#N)C(=O)OCCCCOC)CCC1
InChIInChI=1S/C15H22N2O3/c1-17-13-7-5-6-12(10-13)14(11-16)15(18)20-9-4-3-8-19-2/h10,17H,3-9H2,1-2H3/b14-12-
InChIKeyXJZLZAHGMQKAFC-OWBHPGMISA-N
XLogP2.06
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
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'}

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Related Compounds

2-ethoxyethyl (2E)-2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate;molecular hydrogen
CID 144511725
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-hydroxyethyl (2Z)-2-cyano-2-[3-(3-methoxybutylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528748
5-acetyloxypentyl 2-cyano-2-(3-phenylcyclohex-2-en-1-ylidene)acetate
CID 174349764
ethyl (2Z)-2-cyano-2-[3-[6-[[(3Z)-3-(1-cyano-2-oxoethylidene)cyclohexen-1-yl]amino]hexylamino]cyclohex-2-en-1-ylidene]acetate
CID 143062914
2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 138528734
2-(2-methoxyethoxy)ethyl (2E)-2-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CID 71235013
3,4-diethoxybutyl (2Z)-4-amino-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]but-3-ynoate
CID 138528730
2-ethoxyethyl (2E)-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]-2-(methylamino)acetate
CID 138528715
methyl (2E)-2-cyano-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 27234737
2-butoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;2-ethoxyethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;ethyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate;(2Z)-7-methoxy-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]-3-oxoheptanenitrile;2-methylpropyl (2Z)-2-cyano-2-[3-(4-methoxybutyl)cyclohex-2-en-1-ylidene]acetate
CID 160646077

Frequently Asked Questions

What is the IUPAC name of 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate (CID 146177832) is 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate is CNC1=C/C(=C(/C#N)C(=O)OCCCCOC)CCC1.
What is the InChIKey of 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is XJZLZAHGMQKAFC-OWBHPGMISA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17-13-7-5-6-12(10-13)14(11-16)15(18)20-9-4-3-8-19-2/h10,17H,3-9H2,1-2H3/b14-12-.
What are the key properties of 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate?
4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 278.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxybutyl (2Z)-2-cyano-2-[3-(methylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 146177832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).