[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

C17H21N3O4 — CID 55338942

IUPAC[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C17H21N3O4/c1-3-9-20(10-4-2)15(21)12-24-16(22)14-7-5-13(6-8-14)11-19-17(18)23/h3-8H,1-2,9-12H2,(H3,18,19,23)
InChIKeyJEXPAJHJVKJSAM-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.21
Rot. Bonds9

About [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (PubChem CID 55338942) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.

Molecular Properties

Compound Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
PubChem CID55338942
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
SMILESC=CCN(CC=C)C(=O)COC(=O)c1ccc(CNC(N)=O)cc1
InChIInChI=1S/C17H21N3O4/c1-3-9-20(10-4-2)15(21)12-24-16(22)14-7-5-13(6-8-14)11-19-17(18)23/h3-8H,1-2,9-12H2,(H3,18,19,23)
InChIKeyJEXPAJHJVKJSAM-UHFFFAOYSA-N
XLogP1.21
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[[(4-tert-butylphenyl)sulfonylamino]methyl]benzoate
CID 16511656
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 8902541
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] pyridazine-4-carboxylate
CID 75391757
[2-(4-ethoxyphenyl)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 33106855
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 55377471
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-methoxy-3-(methylsulfamoyl)benzoate
CID 7974292
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[methyl-(4-methylphenyl)sulfonylamino]benzoate
CID 16514948
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 7738681
N-[(4-chlorophenyl)methyl]-N',N'-bis(prop-2-enyl)oxamide
CID 108507708
3-[(4-ethoxyphenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108884391
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate
CID 32959002
3-[(4-fluorophenyl)methyl]-1,1-bis(prop-2-enyl)urea
CID 108867664

Frequently Asked Questions

What is the IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The IUPAC name of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate (CID 55338942) is [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate.
What is the SMILES notation for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The canonical SMILES for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is C=CCN(CC=C)C(=O)COC(=O)c1ccc(CNC(N)=O)cc1.
What is the InChIKey of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
The InChIKey is JEXPAJHJVKJSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-9-20(10-4-2)15(21)12-24-16(22)14-7-5-13(6-8-14)11-19-17(18)23/h3-8H,1-2,9-12H2,(H3,18,19,23).
What are the key properties of [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate?
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate has a molecular weight of 331.37 g/mol, XLogP of 1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(prop-2-enyl)amino]-2-oxoethyl] 4-[(carbamoylamino)methyl]benzoate is sourced from PubChem (CID 55338942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).