[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

C18H23N3O5 — CID 7650631

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-19-15-8-7-14(11-16(15)21(24)25)18(23)26-12-17(22)20-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10,12H2,1H3,(H,20,22)
InChIKeyMBYVXBJISHYKFH-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.80
Rot. Bonds8

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (PubChem CID 7650631) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
PubChem CID7650631
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
SMILESCNc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H23N3O5/c1-19-15-8-7-14(11-16(15)21(24)25)18(23)26-12-17(22)20-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10,12H2,1H3,(H,20,22)
InChIKeyMBYVXBJISHYKFH-UHFFFAOYSA-N
XLogP2.80
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262499
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
N-[2-(cyclohexen-1-yl)ethyl]-4-methyl-3,5-dinitrobenzamide
CID 17385459
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 4854763
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-[(4-nitrobenzoyl)amino]propanoate
CID 4840788
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612442
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650675
phenacyl 4-(methylamino)-3-nitrobenzoate
CID 7262528
[2-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-2-oxoethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010058
[2-(2-methoxyethylamino)-2-oxoethyl] 2-[4-(methylamino)-3-nitrobenzoyl]benzoate
CID 7261632
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379085

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate (CID 7650631) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is CNc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1[N+](=O)[O-].
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
The InChIKey is MBYVXBJISHYKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c1-19-15-8-7-14(11-16(15)21(24)25)18(23)26-12-17(22)20-10-9-13-5-3-2-4-6-13/h5,7-8,11,19H,2-4,6,9-10,12H2,1H3,(H,20,22).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate has a molecular weight of 361.40 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).