trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

C19H19N3O4 — CID 7241718

IUPACtrans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCO[C@@]1(c2ccccc2)C[C@@H]1C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-2-26-19(15-6-4-3-5-7-15)12-17(19)18(23)21-20-13-14-8-10-16(11-9-14)22(24)25/h3-11,13,17H,2,12H2,1H3,(H,21,23)/b20-13-/t17-,19-/m1/s1
InChIKeyBDLZUEYACMLUIQ-LJBWOGQWSA-N
MW353.38 g/mol
LogP3.00
Rot. Bonds7

About trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (PubChem CID 7241718) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
PubChem CID7241718
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Nametrans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
SMILESCCO[C@@]1(c2ccccc2)C[C@@H]1C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H19N3O4/c1-2-26-19(15-6-4-3-5-7-15)12-17(19)18(23)21-20-13-14-8-10-16(11-9-14)22(24)25/h3-11,13,17H,2,12H2,1H3,(H,21,23)/b20-13-/t17-,19-/m1/s1
InChIKeyBDLZUEYACMLUIQ-LJBWOGQWSA-N
XLogP3.00
TPSA93.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-N-[(E)-(2-bromophenyl)methylideneamino]-2-ethoxy-2-phenylcyclopropane-1-carboxamide
CID 7628451
trans-(1R,2R)-N-(benzylideneamino)-2-methoxy-2-phenylcyclopropane-1-carboxamide
CID 129440464
ethyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6899031
cis-(1R,2S)-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide
CID 6944937
(1R)-N-[(E)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135827827
N-[(E)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135478376
[3-[[(2,2-diphenylcyclopropanecarbonyl)hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 3954958
(1R)-N-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 135796336
methyl N-[(E)-(4-nitrophenyl)methylideneamino]carbamate
CID 6898768
methyl N-[(Z)-(4-nitrophenyl)methylideneamino]carbamate
CID 5417428
methyl N-[(4-nitrophenyl)methylideneamino]carbamate
CID 909440
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide (CID 7241718) is trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is CCO[C@@]1(c2ccccc2)C[C@@H]1C(=O)N/N=C\c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BDLZUEYACMLUIQ-LJBWOGQWSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-2-26-19(15-6-4-3-5-7-15)12-17(19)18(23)21-20-13-14-8-10-16(11-9-14)22(24)25/h3-11,13,17H,2,12H2,1H3,(H,21,23)/b20-13-/t17-,19-/m1/s1.
What are the key properties of trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 353.38 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-ethoxy-N-[(Z)-(4-nitrophenyl)methylideneamino]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 7241718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).