[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate

C17H16N4O2 — CID 90065988

IUPAC[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate
SMILESN#COc1ccc(/C=C/C(=O)NCc2ccc(N)cc2N)cc1
InChIInChI=1S/C17H16N4O2/c18-11-23-15-6-1-12(2-7-15)3-8-17(22)21-10-13-4-5-14(19)9-16(13)20/h1-9H,10,19-20H2,(H,21,22)/b8-3+
InChIKeyJXIPBLJSXSIJCZ-FPYGCLRLSA-N
MW308.34 g/mol
LogP2.04
Rot. Bonds5

About [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate

[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate (PubChem CID 90065988) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate
PubChem CID90065988
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate
SMILESN#COc1ccc(/C=C/C(=O)NCc2ccc(N)cc2N)cc1
InChIInChI=1S/C17H16N4O2/c18-11-23-15-6-1-12(2-7-15)3-8-17(22)21-10-13-4-5-14(19)9-16(13)20/h1-9H,10,19-20H2,(H,21,22)/b8-3+
InChIKeyJXIPBLJSXSIJCZ-FPYGCLRLSA-N
XLogP2.04
TPSA114.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2,4-diaminophenyl)methoxy]phenyl]prop-2-enoic acid
CID 174686439
2-(3,5-diaminophenyl)ethyl (E)-3-(4-cyanatophenyl)prop-2-enoate
CID 90065998
(E)-3-(4-aminophenyl)-N-(2-cyanoethyl)prop-2-enamide
CID 115342781
(E)-3-(4-aminophenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 84557574
(E)-3-(4-aminophenyl)-N-[(4-chlorophenyl)methyl]prop-2-enamide
CID 84555657
2-(2,4-diaminophenyl)ethyl (E)-3-[4-(4-methoxyphenyl)phenyl]prop-2-enoate
CID 144577600
(E)-3-[4-(cyanomethoxy)phenyl]-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 26796222
(E)-3-(3-aminophenyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 115342604
(E)-3-(4-aminophenyl)-N-(3-methyl-2-oxobutyl)prop-2-enamide
CID 59531443
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]acetate
CID 113290856
(E)-3-(4-aminophenyl)-N-[(6-methyl-3-pyridinyl)methyl]prop-2-enamide
CID 115344050
(E)-N-[(2,5-dimethylfuran-3-yl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 86950496

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate?
The IUPAC name of [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate (CID 90065988) is [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate.
What is the SMILES notation for [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate?
The canonical SMILES for [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate is N#COc1ccc(/C=C/C(=O)NCc2ccc(N)cc2N)cc1.
What is the InChIKey of [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate?
The InChIKey is JXIPBLJSXSIJCZ-FPYGCLRLSA-N. The full InChI is InChI=1S/C17H16N4O2/c18-11-23-15-6-1-12(2-7-15)3-8-17(22)21-10-13-4-5-14(19)9-16(13)20/h1-9H,10,19-20H2,(H,21,22)/b8-3+.
What are the key properties of [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate?
[4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate has a molecular weight of 308.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[(2,4-diaminophenyl)methylamino]-3-oxoprop-1-enyl]phenyl] cyanate is sourced from PubChem (CID 90065988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).