ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate

C15H18N4O3 — CID 154064066

IUPACethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N=CN)NCc1ccc(OC)cc1
InChIInChI=1S/C15H18N4O3/c1-3-22-15(20)13(8-16)14(19-10-17)18-9-11-4-6-12(21-2)7-5-11/h4-7,10,18H,3,9H2,1-2H3,(H2,17,19)
InChIKeyGKEDMBHFJPWSHS-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.07
Rot. Bonds7

About ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate

ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate (PubChem CID 154064066) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate
PubChem CID154064066
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Nameethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N=CN)NCc1ccc(OC)cc1
InChIInChI=1S/C15H18N4O3/c1-3-22-15(20)13(8-16)14(19-10-17)18-9-11-4-6-12(21-2)7-5-11/h4-7,10,18H,3,9H2,1-2H3,(H2,17,19)
InChIKeyGKEDMBHFJPWSHS-UHFFFAOYSA-N
XLogP1.07
TPSA109.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl (2E)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 6880876
ethyl (2Z)-2-cyano-2-[(4-methoxyphenyl)hydrazinylidene]acetate
CID 5417584
(Z)-2-cyano-3-[1-(4-ethylphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840704
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(2,4,6-trimethylanilino)prop-2-enamide
CID 108840711
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(2S)-2-amino-N-[(4-methoxyphenyl)methyl]propanamide
CID 22690461
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
N-[(4-methoxyphenyl)methyl]pentanamide
CID 2169969
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
2-cyano-N-[[4-(4-methoxyphenoxy)phenyl]methyl]acetamide
CID 20984709

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate?
The IUPAC name of ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate (CID 154064066) is ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate.
What is the SMILES notation for ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate?
The canonical SMILES for ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate is CCOC(=O)C(C#N)=C(N=CN)NCc1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate?
The InChIKey is GKEDMBHFJPWSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3/c1-3-22-15(20)13(8-16)14(19-10-17)18-9-11-4-6-12(21-2)7-5-11/h4-7,10,18H,3,9H2,1-2H3,(H2,17,19).
What are the key properties of ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate?
ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate has a molecular weight of 302.33 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(aminomethylideneamino)-2-cyano-3-[(4-methoxyphenyl)methylamino]prop-2-enoate is sourced from PubChem (CID 154064066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).