[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

C25H28N2O5 — CID 10455690

IUPAC[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC1CCCCC1N(C)Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c1-18(28)22(16-20-11-8-12-21(15-20)27(30)31)25(29)32-24-14-7-6-13-23(24)26(2)17-19-9-4-3-5-10-19/h3-5,8-12,15-16,23-24H,6-7,13-14,17H2,1-2H3/b22-16+
InChIKeyNQQIJDBLZHDALG-CJLVFECKSA-N
MW436.51 g/mol
LogP4.55
Rot. Bonds8

About [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate

[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (PubChem CID 10455690) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
PubChem CID10455690
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC1CCCCC1N(C)Cc1ccccc1
InChIInChI=1S/C25H28N2O5/c1-18(28)22(16-20-11-8-12-21(15-20)27(30)31)25(29)32-24-14-7-6-13-23(24)26(2)17-19-9-4-3-5-10-19/h3-5,8-12,15-16,23-24H,6-7,13-14,17H2,1-2H3/b22-16+
InChIKeyNQQIJDBLZHDALG-CJLVFECKSA-N
XLogP4.55
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

2-phenylethyl 2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 71397058
[(E)-3-phenylprop-2-enyl] (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 135056228
2-methoxyethyl (2Z)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 2304792
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
(2Z)-4-acetyloxy-2-[(3-nitrophenyl)methylidene]-3-oxobutanoic acid
CID 67915467
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354
(Z)-N-benzyl-3-(3-nitrophenyl)-N-phenylprop-2-enamide
CID 92896876
(2E)-N-(4-nitrophenyl)-2-[(3-nitrophenyl)methylidene]-3-oxobutanamide
CID 7912090
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
methyl 4-methylsulfanyl-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate
CID 54086739
4-(3-nitrophenyl)-3-pyrrolidin-1-ylsulfonylbut-3-en-2-one
CID 54475869
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-2-(3-nitrophenyl)acetamide
CID 110003767

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate (CID 10455690) is [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is CC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)OC1CCCCC1N(C)Cc1ccccc1.
What is the InChIKey of [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
The InChIKey is NQQIJDBLZHDALG-CJLVFECKSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-18(28)22(16-20-11-8-12-21(15-20)27(30)31)25(29)32-24-14-7-6-13-23(24)26(2)17-19-9-4-3-5-10-19/h3-5,8-12,15-16,23-24H,6-7,13-14,17H2,1-2H3/b22-16+.
What are the key properties of [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate?
[2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate has a molecular weight of 436.51 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]cyclohexyl] (2E)-2-[(3-nitrophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 10455690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).