ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate

C18H25N3O6 — CID 154942348

IUPACethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NC/C=C/CNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O6/c1-5-26-16(22)13-8-9-14(15(12-13)21(24)25)19-10-6-7-11-20-17(23)27-18(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23)/b7-6+
InChIKeyAUKZSVDUCRFGQH-VOTSOKGWSA-N
MW379.41 g/mol
LogP3.26
Rot. Bonds8

About ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate

ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate (PubChem CID 154942348) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
PubChem CID154942348
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate
SMILESCCOC(=O)c1ccc(NC/C=C/CNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H25N3O6/c1-5-26-16(22)13-8-9-14(15(12-13)21(24)25)19-10-6-7-11-20-17(23)27-18(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23)/b7-6+
InChIKeyAUKZSVDUCRFGQH-VOTSOKGWSA-N
XLogP3.26
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate with MolForge

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Related Compounds

tert-butyl N-[(E)-4-(4-carbamoyl-2-nitroanilino)but-2-enyl]carbamate
CID 131999827
ethyl 4-(but-3-enylamino)-3-nitrobenzoate
CID 90930827
tert-butyl N-[3-[4-(methylamino)-3-nitrophenyl]prop-2-enyl]carbamate
CID 169468109
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
4-(3-ethoxyprop-2-enylamino)-3-nitrobenzoic acid
CID 139891254
propan-2-yl 4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-3-nitrobenzoate
CID 170945592
ethyl 4-[2-(4-ethoxycarbonyl-2-nitrophenyl)ethenyl]-3-nitrobenzoate
CID 72742113
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
tert-butyl N-[2-[2-nitro-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 2795746
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate?
The IUPAC name of ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate (CID 154942348) is ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate.
What is the SMILES notation for ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate?
The canonical SMILES for ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate is CCOC(=O)c1ccc(NC/C=C/CNC(=O)OC(C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate?
The InChIKey is AUKZSVDUCRFGQH-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-5-26-16(22)13-8-9-14(15(12-13)21(24)25)19-10-6-7-11-20-17(23)27-18(2,3)4/h6-9,12,19H,5,10-11H2,1-4H3,(H,20,23)/b7-6+.
What are the key properties of ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate?
ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate has a molecular weight of 379.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 154942348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).