benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride

C50H69Br2ClN4O11 — CID 162040569

IUPACbenzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
SMILESBrC/C=C/CBr.C=CC1CC1(NC(=O)OC(C)(C)C)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)CN.Cl.O=Cc1ccccc1
InChIInChI=1S/C13H21NO4.2C11H13NO2.C7H6O.C4H6Br2.C4H9NO2.ClH/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;2*1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;5-3-1-2-4-6;1-2-7-4(6)3-5;/h6,9H,1,7-8H2,2-5H3,(H,14,16);2*3-8H,2,9H2,1H3;1-6H;1-2H,3-4H2;2-3,5H2,1H3;1H/b;2*12-8+;;2-1+;;
InChIKeyBENZXYXHOWMQQY-KNKLSQRJSA-N
MW1097.38 g/mol
LogP9.12
Rot. Bonds17

About benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride

benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride (PubChem CID 162040569) has the molecular formula C50H69Br2ClN4O11 and a molecular weight of 1097.38 g/mol. Its IUPAC name is benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
PubChem CID162040569
Molecular FormulaC50H69Br2ClN4O11
Molecular Weight1097.38 g/mol
Exact Mass1094.30
IUPAC Namebenzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
SMILESBrC/C=C/CBr.C=CC1CC1(NC(=O)OC(C)(C)C)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)CN.Cl.O=Cc1ccccc1
InChIInChI=1S/C13H21NO4.2C11H13NO2.C7H6O.C4H6Br2.C4H9NO2.ClH/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;2*1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;5-3-1-2-4-6;1-2-7-4(6)3-5;/h6,9H,1,7-8H2,2-5H3,(H,14,16);2*3-8H,2,9H2,1H3;1-6H;1-2H,3-4H2;2-3,5H2,1H3;1H/b;2*12-8+;;2-1+;;
InChIKeyBENZXYXHOWMQQY-KNKLSQRJSA-N
XLogP9.12
TPSA211.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001097.38
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methane;methyl 2-(benzylideneamino)acetate;trans-methyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 159332995
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
cyano-(2-ethenyl-1-ethoxycarbonylcyclopropyl)borinic acid;(E)-1,4-dibromobut-2-ene;ethyl 2-(benzylideneamino)acetate
CID 161270290
CID 159128312
CID 159128312
tert-butyl N-[(1S,2R)-2-ethenyl-1-(1-ethoxyethenyl)cyclopropyl]carbamate;(1S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 157205452
trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 10376443
methyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 22091728
tert-butyl N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamate;cyclopropanesulfonamide;trans-(1R,2S)-1-amino-N-cyclopropylsulfonyl-2-ethenylcyclopropane-1-carboxamide;trans-(1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid;trans-ethyl (1R,2S)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride
CID 157400306
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate
CID 59554078
cis-(4-nitrophenyl)methyl (1R,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11279924
tert-butyl N-[(1S,2R)-1-acetyl-2-ethenylcyclopropyl]carbamate;trans-methyl (1S,2R)-2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 91353422
diethyl (1S,2R,4S,5S,6R)-4-(2-anilino-2-oxoethyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 90850940

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?
The IUPAC name of benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride (CID 162040569) is benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride.
What is the SMILES notation for benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?
The canonical SMILES for benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride is BrC/C=C/CBr.C=CC1CC1(NC(=O)OC(C)(C)C)C(=O)OCC.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)C/N=C/c1ccccc1.CCOC(=O)CN.Cl.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?
The InChIKey is BENZXYXHOWMQQY-KNKLSQRJSA-N. The full InChI is InChI=1S/C13H21NO4.2C11H13NO2.C7H6O.C4H6Br2.C4H9NO2.ClH/c1-6-9-8-13(9,10(15)17-7-2)14-11(16)18-12(3,4)5;2*1-2-14-11(13)9-12-8-10-6-4-3-5-7-10;8-6-7-4-2-1-3-5-7;5-3-1-2-4-6;1-2-7-4(6)3-5;/h6,9H,1,7-8H2,2-5H3,(H,14,16);2*3-8H,2,9H2,1H3;1-6H;1-2H,3-4H2;2-3,5H2,1H3;1H/b;2*12-8+;;2-1+;;.
What are the key properties of benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride?
benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride has a molecular weight of 1097.38 g/mol, XLogP of 9.12, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;(E)-1,4-dibromobut-2-ene;ethyl 2-aminoacetate;bis(ethyl 2-(benzylideneamino)acetate);ethyl 2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate;hydrochloride is sourced from PubChem (CID 162040569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).