ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate

C35H50N6O8 — CID 159431089

IUPACethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
SMILESC=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCC)C(=O)OC(C)(C)C.C=CCN(NCC(=O)OCC)C(=O)NCc1ccccc1
InChIInChI=1S/C20H29N3O5.C15H21N3O3/c1-6-13-22(18(25)21-14-16-11-9-8-10-12-16)23(15-17(24)27-7-2)19(26)28-20(3,4)5;1-3-10-18(17-12-14(19)21-4-2)15(20)16-11-13-8-6-5-7-9-13/h6,8-12H,1,7,13-15H2,2-5H3,(H,21,25);3,5-9,17H,1,4,10-12H2,2H3,(H,16,20)
InChIKeyLQZNPRUPDMCSCS-UHFFFAOYSA-N
MW682.82 g/mol
LogP4.55
Rot. Bonds15

About ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate

ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate (PubChem CID 159431089) has the molecular formula C35H50N6O8 and a molecular weight of 682.82 g/mol. Its IUPAC name is ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
PubChem CID159431089
Molecular FormulaC35H50N6O8
Molecular Weight682.82 g/mol
Exact Mass682.37
IUPAC Nameethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
SMILESC=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCC)C(=O)OC(C)(C)C.C=CCN(NCC(=O)OCC)C(=O)NCc1ccccc1
InChIInChI=1S/C20H29N3O5.C15H21N3O3/c1-6-13-22(18(25)21-14-16-11-9-8-10-12-16)23(15-17(24)27-7-2)19(26)28-20(3,4)5;1-3-10-18(17-12-14(19)21-4-2)15(20)16-11-13-8-6-5-7-9-13/h6,8-12H,1,7,13-15H2,2-5H3,(H,21,25);3,5-9,17H,1,4,10-12H2,2H3,(H,16,20)
InChIKeyLQZNPRUPDMCSCS-UHFFFAOYSA-N
XLogP4.55
TPSA158.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.82
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate
CID 57428113
3-cyclopropylpropyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
CID 143461834
ethyl 2-[benzylcarbamoyl(methyl)amino]acetate
CID 10243836
tert-butyl N-(2-aminoethyl)-N-(benzylcarbamoyl)carbamate
CID 108871353
ethyl 2-[phenylmethoxycarbonyl-(prop-2-enylamino)amino]acetate
CID 101065288
ethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethoxycarbonylamino]acetate
CID 10617974
1-amino-3-benzyl-1-prop-2-enylurea
CID 57428112
tert-butyl N-[2-(dibenzylamino)-2-oxoethyl]-N-prop-2-enylcarbamate
CID 101196840
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-prop-2-enylamino]acetate
CID 78978456
tert-butyl 2-[benzyl(prop-2-enyl)amino]acetate
CID 134867312
ethyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-prop-2-enylamino]acetate
CID 78979164

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate?
The IUPAC name of ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate (CID 159431089) is ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate.
What is the SMILES notation for ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate?
The canonical SMILES for ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate is C=CCN(C(=O)NCc1ccccc1)N(CC(=O)OCC)C(=O)OC(C)(C)C.C=CCN(NCC(=O)OCC)C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate?
The InChIKey is LQZNPRUPDMCSCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5.C15H21N3O3/c1-6-13-22(18(25)21-14-16-11-9-8-10-12-16)23(15-17(24)27-7-2)19(26)28-20(3,4)5;1-3-10-18(17-12-14(19)21-4-2)15(20)16-11-13-8-6-5-7-9-13/h6,8-12H,1,7,13-15H2,2-5H3,(H,21,25);3,5-9,17H,1,4,10-12H2,2H3,(H,16,20).
What are the key properties of ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate?
ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate has a molecular weight of 682.82 g/mol, XLogP of 4.55, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[benzylcarbamoyl(prop-2-enyl)amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;ethyl 2-[2-(benzylcarbamoyl)-2-prop-2-enylhydrazinyl]acetate is sourced from PubChem (CID 159431089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).