methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate

C15H16N2O3 — CID 162528224

IUPACmethyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate
SMILES[H]/N=C(\C=C\CC(=O)OC)c1cccc(NC(=O)C=C)c1
InChIInChI=1S/C15H16N2O3/c1-3-14(18)17-12-7-4-6-11(10-12)13(16)8-5-9-15(19)20-2/h3-8,10,16H,1,9H2,2H3,(H,17,18)/b8-5+,16-13+
InChIKeyNDHDWJWWSUSPBO-WYNVZTKNSA-N
MW272.30 g/mol
LogP2.30
Rot. Bonds6

About methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate

methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate (PubChem CID 162528224) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate
PubChem CID162528224
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate
SMILES[H]/N=C(\C=C\CC(=O)OC)c1cccc(NC(=O)C=C)c1
InChIInChI=1S/C15H16N2O3/c1-3-14(18)17-12-7-4-6-11(10-12)13(16)8-5-9-15(19)20-2/h3-8,10,16H,1,9H2,2H3,(H,17,18)/b8-5+,16-13+
InChIKeyNDHDWJWWSUSPBO-WYNVZTKNSA-N
XLogP2.30
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-(prop-2-enoylamino)benzamide
CID 43616413
N-(3-methoxyphenyl)prop-2-enamide
CID 4069606
N-[3-[(Z)-4-(1-aminoethylideneamino)-4-iminobut-2-enimidoyl]phenyl]acetamide
CID 156515559
N-[3-(diethylcarbamoyl)phenyl]-3-(prop-2-enoylamino)benzamide
CID 141125198
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-(4-acetamido-3-methylphenyl)-3-(prop-2-enoylamino)benzamide
CID 176973912
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
methyl 2-[3-(prop-2-enoylamino)benzoyl]-1,3-dihydroisoindole-4-carboxylate
CID 166420450
N-[3-(3-hydroxypropoxy)phenyl]prop-2-enamide
CID 89411116

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate?
The IUPAC name of methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate (CID 162528224) is methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate.
What is the SMILES notation for methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate?
The canonical SMILES for methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate is [H]/N=C(\C=C\CC(=O)OC)c1cccc(NC(=O)C=C)c1.
What is the InChIKey of methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate?
The InChIKey is NDHDWJWWSUSPBO-WYNVZTKNSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-14(18)17-12-7-4-6-11(10-12)13(16)8-5-9-15(19)20-2/h3-8,10,16H,1,9H2,2H3,(H,17,18)/b8-5+,16-13+.
What are the key properties of methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate?
methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate has a molecular weight of 272.30 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-imino-5-[3-(prop-2-enoylamino)phenyl]pent-3-enoate is sourced from PubChem (CID 162528224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).