methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate

C15H17Cl2NO3 — CID 76912413

IUPACmethyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-3-6-18(10-15(20)21-2)14(19)5-4-11-7-12(16)9-13(17)8-11/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyCILYKEIGDMTNKT-UHFFFAOYSA-N
MW330.21 g/mol
LogP3.42
Rot. Bonds6

About methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate

methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate (PubChem CID 76912413) has the molecular formula C15H17Cl2NO3 and a molecular weight of 330.21 g/mol. Its IUPAC name is methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
PubChem CID76912413
Molecular FormulaC15H17Cl2NO3
Molecular Weight330.21 g/mol
Exact Mass329.06
IUPAC Namemethyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate
SMILESCCCN(CC(=O)OC)C(=O)C=Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C15H17Cl2NO3/c1-3-6-18(10-15(20)21-2)14(19)5-4-11-7-12(16)9-13(17)8-11/h4-5,7-9H,3,6,10H2,1-2H3
InChIKeyCILYKEIGDMTNKT-UHFFFAOYSA-N
XLogP3.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 53.42
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 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370
methyl 2-[3-(2-methylphenyl)prop-2-enoyl-propylamino]acetate
CID 76912417
methyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]-propylamino]acetate
CID 54941749
methyl 2-[3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl-propylamino]acetate
CID 76912418
ethyl 2-[[(E)-3-phenylprop-2-enoyl]-propylamino]acetate
CID 61008015
methyl 2-[propyl-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 76912431
methyl 2-[benzyl-[3-(3-chloro-4-methylphenyl)prop-2-enoyl]amino]acetate
CID 55993230
methyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-propan-2-ylamino]acetate
CID 76879998
methyl 3-[[(E)-3-(3-chloro-4-methylphenyl)prop-2-enoyl]-ethylamino]propanoate
CID 61009217
3-[3-(3,5-dichlorophenyl)prop-2-enoyl-ethylamino]-2-methylpropanoic acid
CID 76950177
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
3-(4-methoxyphenyl)-N,N-dipropylprop-2-enamide
CID 3500968

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate?
The IUPAC name of methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate (CID 76912413) is methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate.
What is the SMILES notation for methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate?
The canonical SMILES for methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate is CCCN(CC(=O)OC)C(=O)C=Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate?
The InChIKey is CILYKEIGDMTNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2NO3/c1-3-6-18(10-15(20)21-2)14(19)5-4-11-7-12(16)9-13(17)8-11/h4-5,7-9H,3,6,10H2,1-2H3.
What are the key properties of methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate?
methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate has a molecular weight of 330.21 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3,5-dichlorophenyl)prop-2-enoyl-propylamino]acetate is sourced from PubChem (CID 76912413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).