2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate

C18H26N2O4 — CID 138528734

IUPAC2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESN#C/C(C(=O)OCCC1CCCO1)=C1/C=C(NCCCO)CCC1
InChIInChI=1S/C18H26N2O4/c19-13-17(18(22)24-11-7-16-6-2-10-23-16)14-4-1-5-15(12-14)20-8-3-9-21/h12,16,20-21H,1-11H2/b17-14-
InChIKeyIPRJUOWAVCOOJD-VKAVYKQESA-N
MW334.42 g/mol
LogP1.96
Rot. Bonds8

About 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate

2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate (PubChem CID 138528734) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate.

Molecular Properties

Compound Name2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
PubChem CID138528734
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate
SMILESN#C/C(C(=O)OCCC1CCCO1)=C1/C=C(NCCCO)CCC1
InChIInChI=1S/C18H26N2O4/c19-13-17(18(22)24-11-7-16-6-2-10-23-16)14-4-1-5-15(12-14)20-8-3-9-21/h12,16,20-21H,1-11H2/b17-14-
InChIKeyIPRJUOWAVCOOJD-VKAVYKQESA-N
XLogP1.96
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
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Frequently Asked Questions

What is the IUPAC name of 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The IUPAC name of 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate (CID 138528734) is 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate.
What is the SMILES notation for 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The canonical SMILES for 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate is N#C/C(C(=O)OCCC1CCCO1)=C1/C=C(NCCCO)CCC1.
What is the InChIKey of 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate?
The InChIKey is IPRJUOWAVCOOJD-VKAVYKQESA-N. The full InChI is InChI=1S/C18H26N2O4/c19-13-17(18(22)24-11-7-16-6-2-10-23-16)14-4-1-5-15(12-14)20-8-3-9-21/h12,16,20-21H,1-11H2/b17-14-.
What are the key properties of 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate?
2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate has a molecular weight of 334.42 g/mol, XLogP of 1.96, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxolan-2-yl)ethyl (2Z)-2-cyano-2-[3-(3-hydroxypropylamino)cyclohex-2-en-1-ylidene]acetate is sourced from PubChem (CID 138528734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).