2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate

C19H21N3O4 — CID 76619838

IUPAC2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(C#N)=C1Oc2ccccc2N1CCCC
InChIInChI=1S/C19H21N3O4/c1-3-5-11-22-15-8-6-7-9-16(15)26-19(22)14(13-20)18(24)21-10-12-25-17(23)4-2/h4,6-9H,2-3,5,10-12H2,1H3,(H,21,24)
InChIKeyBJRLHVQLHFONFZ-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.27
Rot. Bonds8

About 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate

2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate (PubChem CID 76619838) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate
PubChem CID76619838
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate
SMILESC=CC(=O)OCCNC(=O)C(C#N)=C1Oc2ccccc2N1CCCC
InChIInChI=1S/C19H21N3O4/c1-3-5-11-22-15-8-6-7-9-16(15)26-19(22)14(13-20)18(24)21-10-12-25-17(23)4-2/h4,6-9H,2-3,5,10-12H2,1H3,(H,21,24)
InChIKeyBJRLHVQLHFONFZ-UHFFFAOYSA-N
XLogP2.27
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
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

2-[(5E)-3-butyl-5-[(2E)-2-[3-[4-(ethenoxymethoxy)butyl]-1,3-benzoxazol-2-ylidene]ethylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]ethyl prop-2-enoate
CID 89220616
2-[[2-cyano-2-(10-methylacridin-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451594
4-prop-2-enoyloxybutyl 2-(3-butyl-6-methoxy-1,3-benzothiazol-2-ylidene)-2-cyanoacetate
CID 76619804
butyl prop-2-enoate;1,2-xylene
CID 70409011
ethane;10-hexylphenoxazine
CID 143421722
(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
CID 89161737
butyl prop-2-enoate;2-methylprop-2-enenitrile
CID 87899645
2-(octoxycarbonylamino)ethyl prop-2-enoate
CID 101151020
bis(butyl prop-2-enoate);styrene
CID 175337841
butyl prop-2-enoate;styrene
CID 68545727
2-[[2-cyano-2-(3-methoxyxanthen-9-ylidene)acetyl]amino]ethyl 2-methylprop-2-enoate
CID 139451600
butyl (2E)-2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 70621778

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate?
The IUPAC name of 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate (CID 76619838) is 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate.
What is the SMILES notation for 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate?
The canonical SMILES for 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNC(=O)C(C#N)=C1Oc2ccccc2N1CCCC.
What is the InChIKey of 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate?
The InChIKey is BJRLHVQLHFONFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-3-5-11-22-15-8-6-7-9-16(15)26-19(22)14(13-20)18(24)21-10-12-25-17(23)4-2/h4,6-9H,2-3,5,10-12H2,1H3,(H,21,24).
What are the key properties of 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate?
2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate has a molecular weight of 355.39 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-butyl-1,3-benzoxazol-2-ylidene)-2-cyanoacetyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 76619838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).