[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H29NO4 — CID 55322242

IUPAC[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H29NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,22,24)/b14-13+
InChIKeyJTNVVMUBKBHPMU-BUHFOSPRSA-N
MW359.47 g/mol
LogP3.73
Rot. Bonds8

About [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 55322242) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID55322242
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NCC1CCCCC1
InChIInChI=1S/C21H29NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,22,24)/b14-13+
InChIKeyJTNVVMUBKBHPMU-BUHFOSPRSA-N
XLogP3.73
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42986018
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322137
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 18285096
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 8936848
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850757
(E)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 9214408
N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 73010718
(Z)-N-cyclopentyl-3-(2-ethoxyphenyl)prop-2-enamide
CID 97305713

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 55322242) is [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NCC1CCCCC1.
What is the InChIKey of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is JTNVVMUBKBHPMU-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H29NO4/c1-3-25-19-12-8-7-11-18(19)13-14-20(23)26-16(2)21(24)22-15-17-9-5-4-6-10-17/h7-8,11-14,16-17H,3-6,9-10,15H2,1-2H3,(H,22,24)/b14-13+.
What are the key properties of [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 359.47 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 55322242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).