[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

C18H16N4O4 — CID 16617376

IUPAC[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H16N4O4/c19-9-3-11-22(12-4-10-20)17(23)13-25-18(24)8-7-16-21-14-5-1-2-6-15(14)26-16/h1-2,5-8H,3-4,11-13H2/b8-7+
InChIKeyAJYAVWDNLZWHOO-BQYQJAHWSA-N
MW352.35 g/mol
LogP2.04
Rot. Bonds8

About [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate

[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (PubChem CID 16617376) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
PubChem CID16617376
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
SMILESN#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1nc2ccccc2o1
InChIInChI=1S/C18H16N4O4/c19-9-3-11-22(12-4-10-20)17(23)13-25-18(24)8-7-16-21-14-5-1-2-6-15(14)26-16/h1-2,5-8H,3-4,11-13H2/b8-7+
InChIKeyAJYAVWDNLZWHOO-BQYQJAHWSA-N
XLogP2.04
TPSA120.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 153326017
(2,3,4,5,6-pentafluorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 18275026
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 30398230
[2-(3-fluorophenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8677291
ethyl 4-[[2-[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]oxyacetyl]amino]butanoate
CID 30128848
[2-(3-iodoanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30128675
(3,4-dichlorophenyl)methyl (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 30129372
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 8696965
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 8022169
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate
CID 43029355
3-[[(E)-3-(1,3-benzoxazol-2-yl)prop-2-enoyl]-ethylamino]propanoic acid
CID 61006661
(E)-3-(1,3-benzoxazol-2-yl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)prop-2-enamide
CID 115772752

Frequently Asked Questions

What is the IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The IUPAC name of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate (CID 16617376) is [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The canonical SMILES for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is N#CCCN(CCC#N)C(=O)COC(=O)/C=C/c1nc2ccccc2o1.
What is the InChIKey of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
The InChIKey is AJYAVWDNLZWHOO-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H16N4O4/c19-9-3-11-22(12-4-10-20)17(23)13-25-18(24)8-7-16-21-14-5-1-2-6-15(14)26-16/h1-2,5-8H,3-4,11-13H2/b8-7+.
What are the key properties of [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate?
[2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate has a molecular weight of 352.35 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(2-cyanoethyl)amino]-2-oxoethyl] (E)-3-(1,3-benzoxazol-2-yl)prop-2-enoate is sourced from PubChem (CID 16617376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).