ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate

C20H24N4O7 — CID 136821465

IUPACethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCCOC(=O)Nc1ccc(NCc2ccccc2OC)[nH+]c1N.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C16H20N4O3.C4H4O4/c1-3-23-16(21)19-12-8-9-14(20-15(12)17)18-10-11-6-4-5-7-13(11)22-2;5-3(6)1-2-4(7)8/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTQNQCPASYNQFO-WLHGVMLRSA-N
MW432.43 g/mol
LogP0.65
Rot. Bonds8

About ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate

ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 136821465) has the molecular formula C20H24N4O7 and a molecular weight of 432.43 g/mol. Its IUPAC name is ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID136821465
Molecular FormulaC20H24N4O7
Molecular Weight432.43 g/mol
Exact Mass432.16
IUPAC Nameethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESCCOC(=O)Nc1ccc(NCc2ccccc2OC)[nH+]c1N.O=C([O-])/C=C/C(=O)O
InChIInChI=1S/C16H20N4O3.C4H4O4/c1-3-23-16(21)19-12-8-9-14(20-15(12)17)18-10-11-6-4-5-7-13(11)22-2;5-3(6)1-2-4(7)8/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQTQNQCPASYNQFO-WLHGVMLRSA-N
XLogP0.65
TPSA177.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-amino-6-[(4-fluorophenyl)methylamino]pyridin-1-ium-3-yl]carbamate
CID 25271804
prop-2-enyl N-[2-amino-6-(benzylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821880
ethyl N-[5-[(2-methoxyphenyl)methylamino]-2-pyridinyl]carbamate
CID 113027367
ethyl N-[2-amino-6-[[4-(2,4,6-trimethylphenyl)phenyl]methylamino]pyridin-1-ium-3-yl]carbamate chloride
CID 136821544
(Z)-4-[(2-methoxyphenyl)methylamino]-4-oxobut-2-enoic acid
CID 45100336
ethyl N-[2-amino-6-[(4-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 136821628
ethyl N-[2-amino-6-(cyclopentylamino)pyridin-1-ium-3-yl]carbamate chloride
CID 136821595
ethyl N-(2-amino-6-phenylmethoxypyridin-1-ium-3-yl)carbamate chloride
CID 136821444
ethyl N-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]carbamate
CID 112992730
N-[(2-methoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 90483636
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269
2-[2-[(2-methoxyphenyl)methylamino]phenyl]acetamide
CID 43738441

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate (CID 136821465) is ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate is CCOC(=O)Nc1ccc(NCc2ccccc2OC)[nH+]c1N.O=C([O-])/C=C/C(=O)O.
What is the InChIKey of ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is QTQNQCPASYNQFO-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H20N4O3.C4H4O4/c1-3-23-16(21)19-12-8-9-14(20-15(12)17)18-10-11-6-4-5-7-13(11)22-2;5-3(6)1-2-4(7)8/h4-9H,3,10H2,1-2H3,(H,19,21)(H3,17,18,20);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate?
ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 432.43 g/mol, XLogP of 0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-6-[(2-methoxyphenyl)methylamino]pyridin-1-ium-3-yl]carbamate;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 136821465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).