[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate

C21H29NO5 — CID 7766371

IUPAC[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C21H29NO5/c1-15(21(24)22-12-11-16-7-5-4-6-8-16)27-20(23)14-17-9-10-18(25-2)19(13-17)26-3/h7,9-10,13,15H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyDLSNWOSYGJGHBG-OAHLLOKOSA-N
MW375.47 g/mol
LogP3.18
Rot. Bonds9

About [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate

[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate (PubChem CID 7766371) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate.

Molecular Properties

Compound Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
PubChem CID7766371
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
SMILESCOc1ccc(CC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1OC
InChIInChI=1S/C21H29NO5/c1-15(21(24)22-12-11-16-7-5-4-6-8-16)27-20(23)14-17-9-10-18(25-2)19(13-17)26-3/h7,9-10,13,15H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyDLSNWOSYGJGHBG-OAHLLOKOSA-N
XLogP3.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate with MolForge

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Related Compounds

[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011368
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 8013356
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7653794
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 40975736
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 8923017
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7364710
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(3-methoxy-4-methylphenyl)acetate
CID 55459667
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663494
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 27666325
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenoxy)propanamide
CID 925253
[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 17474059

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The IUPAC name of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate (CID 7766371) is [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate.
What is the SMILES notation for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The canonical SMILES for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate is COc1ccc(CC(=O)O[C@H](C)C(=O)NCCC2=CCCCC2)cc1OC.
What is the InChIKey of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
The InChIKey is DLSNWOSYGJGHBG-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29NO5/c1-15(21(24)22-12-11-16-7-5-4-6-8-16)27-20(23)14-17-9-10-18(25-2)19(13-17)26-3/h7,9-10,13,15H,4-6,8,11-12,14H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate?
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate has a molecular weight of 375.47 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate is sourced from PubChem (CID 7766371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).