methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate

C21H24ClNO4 — CID 86969856

IUPACmethyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate
SMILESC=CCc1cc(CNC(C(=O)OC)c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H24ClNO4/c1-5-8-15-11-14(12-18(25-2)20(15)26-3)13-23-19(21(24)27-4)16-9-6-7-10-17(16)22/h5-7,9-12,19,23H,1,8,13H2,2-4H3
InChIKeyOETCRIWJSGYLGJ-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.09
Rot. Bonds9

About methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate

methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate (PubChem CID 86969856) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate
PubChem CID86969856
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Namemethyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate
SMILESC=CCc1cc(CNC(C(=O)OC)c2ccccc2Cl)cc(OC)c1OC
InChIInChI=1S/C21H24ClNO4/c1-5-8-15-11-14(12-18(25-2)20(15)26-3)13-23-19(21(24)27-4)16-9-6-7-10-17(16)22/h5-7,9-12,19,23H,1,8,13H2,2-4H3
InChIKeyOETCRIWJSGYLGJ-UHFFFAOYSA-N
XLogP4.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2-chlorophenyl)-2-[(2-chlorophenyl)methylamino]acetate
CID 78845715
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-phenylpropan-1-amine
CID 86941425
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119763455
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]propan-2-amine;hydrochloride
CID 17213427
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
CID 126125791
2-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213426

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate?
The IUPAC name of methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate (CID 86969856) is methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate.
What is the SMILES notation for methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate?
The canonical SMILES for methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate is C=CCc1cc(CNC(C(=O)OC)c2ccccc2Cl)cc(OC)c1OC.
What is the InChIKey of methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate?
The InChIKey is OETCRIWJSGYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-5-8-15-11-14(12-18(25-2)20(15)26-3)13-23-19(21(24)27-4)16-9-6-7-10-17(16)22/h5-7,9-12,19,23H,1,8,13H2,2-4H3.
What are the key properties of methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate?
methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate has a molecular weight of 389.88 g/mol, XLogP of 4.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chlorophenyl)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]acetate is sourced from PubChem (CID 86969856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).