[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

C19H24N2O5 — CID 6283053

IUPAC[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC1CCCC(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C19H24N2O5/c1-13-4-3-5-17(14(13)2)20-18(22)12-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,20,22)/b11-8+
InChIKeyNZQAMVZESVCLSF-DHZHZOJOSA-N
MW360.41 g/mol
LogP3.09
Rot. Bonds6

About [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate

[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 6283053) has the molecular formula C19H24N2O5 and a molecular weight of 360.41 g/mol. Its IUPAC name is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID6283053
Molecular FormulaC19H24N2O5
Molecular Weight360.41 g/mol
Exact Mass360.17
IUPAC Name[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC1CCCC(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C
InChIInChI=1S/C19H24N2O5/c1-13-4-3-5-17(14(13)2)20-18(22)12-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,20,22)/b11-8+
InChIKeyNZQAMVZESVCLSF-DHZHZOJOSA-N
XLogP3.09
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 6283053) is [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC1CCCC(NC(=O)COC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C.
What is the InChIKey of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is NZQAMVZESVCLSF-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H24N2O5/c1-13-4-3-5-17(14(13)2)20-18(22)12-26-19(23)11-8-15-6-9-16(10-7-15)21(24)25/h6-11,13-14,17H,3-5,12H2,1-2H3,(H,20,22)/b11-8+.
What are the key properties of [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 360.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,3-dimethylcyclohexyl)amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 6283053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).