[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

C18H24N2O3 — CID 2388958

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N
InChIInChI=1S/C18H24N2O3/c1-13-7-8-15(11-16(13)19)18(22)23-12-17(21)20-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12,19H2,1H3,(H,20,21)
InChIKeyBKFXJTHYMOECED-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.74
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (PubChem CID 2388958) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
PubChem CID2388958
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate
SMILESCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N
InChIInChI=1S/C18H24N2O3/c1-13-7-8-15(11-16(13)19)18(22)23-12-17(21)20-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12,19H2,1H3,(H,20,21)
InChIKeyBKFXJTHYMOECED-UHFFFAOYSA-N
XLogP2.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate (CID 2388958) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is Cc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1N.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
The InChIKey is BKFXJTHYMOECED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-13-7-8-15(11-16(13)19)18(22)23-12-17(21)20-10-9-14-5-3-2-4-6-14/h5,7-8,11H,2-4,6,9-10,12,19H2,1H3,(H,20,21).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate has a molecular weight of 316.40 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 2388958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).