methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate

C13H15N5O4 — CID 135486271

IUPACmethyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(N)=N/C(N)=N/c1ccccc1O
InChIInChI=1S/C13H15N5O4/c1-22-11(21)7-6-10(20)17-13(15)18-12(14)16-8-4-2-3-5-9(8)19/h2-7,19H,1H3,(H5,14,15,16,17,18,20)
InChIKeyIGLHNAMDCJWMGK-UHFFFAOYSA-N
MW305.29 g/mol
LogP-0.50
Rot. Bonds3

About methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate

methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate (PubChem CID 135486271) has the molecular formula C13H15N5O4 and a molecular weight of 305.29 g/mol. Its IUPAC name is methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate
PubChem CID135486271
Molecular FormulaC13H15N5O4
Molecular Weight305.29 g/mol
Exact Mass305.11
IUPAC Namemethyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(N)=N/C(N)=N/c1ccccc1O
InChIInChI=1S/C13H15N5O4/c1-22-11(21)7-6-10(20)17-13(15)18-12(14)16-8-4-2-3-5-9(8)19/h2-7,19H,1H3,(H5,14,15,16,17,18,20)
InChIKeyIGLHNAMDCJWMGK-UHFFFAOYSA-N
XLogP-0.50
TPSA152.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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

methyl 3-[2-[(1-amino-2-chloroethylidene)amino]phenyl]prop-2-enoate
CID 169366626
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
methyl 3-[(2-hydroxyphenyl)methoxy]prop-2-enoate
CID 175134409
methyl (E)-4-(2-methylanilino)-4-oxobut-2-enoate
CID 12621199
methyl (E)-4-(2-methoxyanilino)-4-oxobut-2-enoate
CID 851837
methyl 4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
CID 3086658
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
methane;methyl (Z)-4-(methylamino)-4-oxobut-2-enoate
CID 162090264
1-(diaminomethylidene)-2-(2-propanoylphenyl)guanidine
CID 168602691
methyl (E)-4-oxo-4-(2-propan-2-ylanilino)but-2-enoate
CID 851932
1-(diaminomethylidene)-2-[2-(methoxymethoxy)phenyl]guanidine
CID 168602475
methyl (Z)-4-[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]amino]-2,3-dimethylanilino]-4-oxobut-2-enoate
CID 134489407

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate?
The IUPAC name of methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate (CID 135486271) is methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate is COC(=O)C=CC(=O)NC(N)=N/C(N)=N/c1ccccc1O.
What is the InChIKey of methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate?
The InChIKey is IGLHNAMDCJWMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O4/c1-22-11(21)7-6-10(20)17-13(15)18-12(14)16-8-4-2-3-5-9(8)19/h2-7,19H,1H3,(H5,14,15,16,17,18,20).
What are the key properties of methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate?
methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate has a molecular weight of 305.29 g/mol, XLogP of -0.50, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N'-[N'-(2-hydroxyphenyl)carbamimidoyl]carbamimidoyl]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 135486271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).