[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate

C23H32N2O5 — CID 4876280

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate
SMILESCOc1ccc(C=CC(=O)NC(C(=O)OCC(=O)NC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C23H32N2O5/c1-16(2)22(23(28)30-15-21(27)24-18-7-5-4-6-8-18)25-20(26)14-11-17-9-12-19(29-3)13-10-17/h9-14,16,18,22H,4-8,15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHCMBODZXFZNKKK-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.84
Rot. Bonds9

About [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate

[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate (PubChem CID 4876280) has the molecular formula C23H32N2O5 and a molecular weight of 416.52 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate
PubChem CID4876280
Molecular FormulaC23H32N2O5
Molecular Weight416.52 g/mol
Exact Mass416.23
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate
SMILESCOc1ccc(C=CC(=O)NC(C(=O)OCC(=O)NC2CCCCC2)C(C)C)cc1
InChIInChI=1S/C23H32N2O5/c1-16(2)22(23(28)30-15-21(27)24-18-7-5-4-6-8-18)25-20(26)14-11-17-9-12-19(29-3)13-10-17/h9-14,16,18,22H,4-8,15H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHCMBODZXFZNKKK-UHFFFAOYSA-N
XLogP2.84
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 3-(4-methoxyphenyl)prop-2-enoate
CID 4803375
N-[3-(cyclohexylamino)-3-oxopropyl]-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanamide
CID 55951186
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
N-cyclohexyl-3-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 8713321
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoic acid
CID 4875063
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(cyclohexylamino)-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 4116688
[2-(cyclohexylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323906
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]cyclohexyl]prop-2-enamide
CID 123929068
[2-(cyclooctylamino)-2-oxoethyl] 3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 71954177
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate (CID 4876280) is [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate is COc1ccc(C=CC(=O)NC(C(=O)OCC(=O)NC2CCCCC2)C(C)C)cc1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate?
The InChIKey is HCMBODZXFZNKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5/c1-16(2)22(23(28)30-15-21(27)24-18-7-5-4-6-8-18)25-20(26)14-11-17-9-12-19(29-3)13-10-17/h9-14,16,18,22H,4-8,15H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate?
[2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate has a molecular weight of 416.52 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]-3-methylbutanoate is sourced from PubChem (CID 4876280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).