ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine

C20H25IN4O4 — CID 163676597

IUPACethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1ccncc1N.Nc1cnccc1I
InChIInChI=1S/C10H12N2O2.C5H5IN2.C5H8O2/c1-2-14-10(13)4-3-8-5-6-12-7-9(8)11;6-4-1-2-8-3-5(4)7;1-3-5(6)7-4-2/h3-7H,2,11H2,1H3;1-3H,7H2;3H,1,4H2,2H3/b4-3+;;
InChIKeyJHFNIGBEFGBXRP-CZEFNJPISA-N
MW512.35 g/mol
LogP3.24
Rot. Bonds5

About ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine

ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine (PubChem CID 163676597) has the molecular formula C20H25IN4O4 and a molecular weight of 512.35 g/mol. Its IUPAC name is ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine.

Molecular Properties

Compound Nameethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine
PubChem CID163676597
Molecular FormulaC20H25IN4O4
Molecular Weight512.35 g/mol
Exact Mass512.09
IUPAC Nameethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine
SMILESC=CC(=O)OCC.CCOC(=O)/C=C/c1ccncc1N.Nc1cnccc1I
InChIInChI=1S/C10H12N2O2.C5H5IN2.C5H8O2/c1-2-14-10(13)4-3-8-5-6-12-7-9(8)11;6-4-1-2-8-3-5(4)7;1-3-5(6)7-4-2/h3-7H,2,11H2,1H3;1-3H,7H2;3H,1,4H2,2H3/b4-3+;;
InChIKeyJHFNIGBEFGBXRP-CZEFNJPISA-N
XLogP3.24
TPSA130.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
ethyl (E)-3-(4-amino-5-bromo-3-pyridinyl)prop-2-enoate
CID 37030098
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
ethyl 3-(4-acetyl-2-aminophenyl)prop-2-enoate
CID 169480688
ethyl (E)-3-(7-chloroisoquinolin-5-yl)prop-2-enoate
CID 82579891
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl 3-(1-methyl-5-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
CID 91001868
ethyl 3-pyrazin-2-ylprop-2-enoate
CID 123243841
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
ethyl (E)-3-(2,6-dimethyl-3-pyridinyl)prop-2-enoate
CID 164663019
ethenamine;ethyl prop-2-enoate
CID 22022699

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine?
The IUPAC name of ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine (CID 163676597) is ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine.
What is the SMILES notation for ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine?
The canonical SMILES for ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine is C=CC(=O)OCC.CCOC(=O)/C=C/c1ccncc1N.Nc1cnccc1I.
What is the InChIKey of ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine?
The InChIKey is JHFNIGBEFGBXRP-CZEFNJPISA-N. The full InChI is InChI=1S/C10H12N2O2.C5H5IN2.C5H8O2/c1-2-14-10(13)4-3-8-5-6-12-7-9(8)11;6-4-1-2-8-3-5(4)7;1-3-5(6)7-4-2/h3-7H,2,11H2,1H3;1-3H,7H2;3H,1,4H2,2H3/b4-3+;;.
What are the key properties of ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine?
ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine has a molecular weight of 512.35 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-amino-4-pyridinyl)prop-2-enoate;ethyl prop-2-enoate;4-iodopyridin-3-amine is sourced from PubChem (CID 163676597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).