[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

C19H17Cl2NO3 — CID 46620445

IUPAC[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-13(19(24)22-12-15-7-3-5-9-17(15)21)25-18(23)11-10-14-6-2-4-8-16(14)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-10+
InChIKeyQUHPXAZAMWGPFM-ZHACJKMWSA-N
MW378.26 g/mol
LogP4.25
Rot. Bonds6

About [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate

[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 46620445) has the molecular formula C19H17Cl2NO3 and a molecular weight of 378.26 g/mol. Its IUPAC name is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
PubChem CID46620445
Molecular FormulaC19H17Cl2NO3
Molecular Weight378.26 g/mol
Exact Mass377.06
IUPAC Name[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NCc1ccccc1Cl
InChIInChI=1S/C19H17Cl2NO3/c1-13(19(24)22-12-15-7-3-5-9-17(15)21)25-18(23)11-10-14-6-2-4-8-16(14)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-10+
InChIKeyQUHPXAZAMWGPFM-ZHACJKMWSA-N
XLogP4.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786924
[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 3-(2-chlorophenyl)prop-2-enoate
CID 4800655
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786960
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786854
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022320
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 30025363
[1-(2-nitroanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 42974528
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786993
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022296
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786908
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022308
[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7786951

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate (CID 46620445) is [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is CC(OC(=O)/C=C/c1ccccc1Cl)C(=O)NCc1ccccc1Cl.
What is the InChIKey of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is QUHPXAZAMWGPFM-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17Cl2NO3/c1-13(19(24)22-12-15-7-3-5-9-17(15)21)25-18(23)11-10-14-6-2-4-8-16(14)20/h2-11,13H,12H2,1H3,(H,22,24)/b11-10+.
What are the key properties of [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate?
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 378.26 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 46620445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).