methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate

C14H15NO3 — CID 142529031

IUPACmethyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
SMILESC=CC(=C)NCc1ccc(C(=O)C(=O)OC)cc1
InChIInChI=1S/C14H15NO3/c1-4-10(2)15-9-11-5-7-12(8-6-11)13(16)14(17)18-3/h4-8,15H,1-2,9H2,3H3
InChIKeyMSJUOMBLFQSITD-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.83
Rot. Bonds6

About methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate

methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate (PubChem CID 142529031) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
PubChem CID142529031
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Namemethyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate
SMILESC=CC(=C)NCc1ccc(C(=O)C(=O)OC)cc1
InChIInChI=1S/C14H15NO3/c1-4-10(2)15-9-11-5-7-12(8-6-11)13(16)14(17)18-3/h4-8,15H,1-2,9H2,3H3
InChIKeyMSJUOMBLFQSITD-UHFFFAOYSA-N
XLogP1.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 59775753
methyl 2-[4-(methoxymethyl)phenyl]-2-oxoacetate
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methyl 2-(4-benzylphenyl)-2-oxoacetate
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methyl 2-[4-[4-(2-methoxy-2-oxoacetyl)phenoxy]phenyl]-2-oxoacetate
CID 59775759
4-[[[(3Z)-4-carboxybuta-1,3-dien-2-yl]amino]methyl]benzoic acid
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methyl N-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]phenyl]methyl]carbamate
CID 143262000
(E)-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoic acid
CID 716975
methyl N-[4-[(prop-2-enoylamino)methyl]phenyl]carbamate
CID 115357516
4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobut-2-enoate
CID 4280353
methyl 4-[(pent-4-en-2-ylamino)methyl]benzoate
CID 115907298
N-[[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]methyl]propanamide
CID 129312840
methyl 2-oxo-2-phenylacetate;nitroxyl
CID 172720309

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate (CID 142529031) is methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate is C=CC(=C)NCc1ccc(C(=O)C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate?
The InChIKey is MSJUOMBLFQSITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-4-10(2)15-9-11-5-7-12(8-6-11)13(16)14(17)18-3/h4-8,15H,1-2,9H2,3H3.
What are the key properties of methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate?
methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate has a molecular weight of 245.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(buta-1,3-dien-2-ylamino)methyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 142529031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).