methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate

C20H20ClNO3 — CID 55993230

IUPACmethyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C=Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-15-8-9-16(12-18(15)21)10-11-19(23)22(14-20(24)25-2)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyQXXIKPVIGJBUTJ-UHFFFAOYSA-N
MW357.84 g/mol
LogP3.86
Rot. Bonds6

About methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate

methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate (PubChem CID 55993230) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
PubChem CID55993230
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Namemethyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
SMILESCOC(=O)CN(Cc1ccccc1)C(=O)C=Cc1ccc(C)c(Cl)c1
InChIInChI=1S/C20H20ClNO3/c1-15-8-9-16(12-18(15)21)10-11-19(23)22(14-20(24)25-2)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyQXXIKPVIGJBUTJ-UHFFFAOYSA-N
XLogP3.86
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
methyl 2-[benzyl(but-2-enoyl)amino]acetate
CID 78919796
(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
CID 17195946
N,N-dibenzyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 76857554
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
CID 76912413
methyl 2-[benzyl-[(9-methylcyclodeca-1,3,5,7,9-pentaen-1-yl)methyl]amino]acetate
CID 142841781
3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 60832115
(E)-3-(4-acetamidophenyl)-N-benzyl-N-(2-methoxyethyl)prop-2-enamide
CID 46554937
(E)-3-(3-chloro-4-methylphenyl)-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 103915340

Frequently Asked Questions

What is the IUPAC name of methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate (CID 55993230) is methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate is COC(=O)CN(Cc1ccccc1)C(=O)C=Cc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate?
The InChIKey is QXXIKPVIGJBUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-15-8-9-16(12-18(15)21)10-11-19(23)22(14-20(24)25-2)13-17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate?
methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate has a molecular weight of 357.84 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate is sourced from PubChem (CID 55993230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).