[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

C21H28ClNO5 — CID 24982029

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc(Cl)c1OC
InChIInChI=1S/C21H28ClNO5/c1-13-7-5-6-8-17(13)23-21(25)14(2)28-19(24)10-9-15-11-16(22)20(27-4)18(12-15)26-3/h9-14,17H,5-8H2,1-4H3,(H,23,25)/b10-9+
InChIKeyNHAJKLUPHBFQCJ-MDZDMXLPSA-N
MW409.91 g/mol
LogP4.00
Rot. Bonds7

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (PubChem CID 24982029) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
PubChem CID24982029
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc(Cl)c1OC
InChIInChI=1S/C21H28ClNO5/c1-13-7-5-6-8-17(13)23-21(25)14(2)28-19(24)10-9-15-11-16(22)20(27-4)18(12-15)26-3/h9-14,17H,5-8H2,1-4H3,(H,23,25)/b10-9+
InChIKeyNHAJKLUPHBFQCJ-MDZDMXLPSA-N
XLogP4.00
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate (CID 24982029) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OC(C)C(=O)NC2CCCCC2C)cc(Cl)c1OC.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
The InChIKey is NHAJKLUPHBFQCJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28ClNO5/c1-13-7-5-6-8-17(13)23-21(25)14(2)28-19(24)10-9-15-11-16(22)20(27-4)18(12-15)26-3/h9-14,17H,5-8H2,1-4H3,(H,23,25)/b10-9+.
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate has a molecular weight of 409.91 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 24982029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).