(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

C18H17FN4O2 — CID 135976610

IUPAC(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN4O2/c1-25-16-9-4-13(5-10-16)6-11-17(24)22-18(20)23-21-12-14-2-7-15(19)8-3-14/h2-12H,1H3,(H3,20,22,23,24)/b11-6+,21-12+
InChIKeyGGWAKURQHXYUSC-NEHYNPCWSA-N
MW340.36 g/mol
LogP2.31
Rot. Bonds5

About (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 135976610) has the molecular formula C18H17FN4O2 and a molecular weight of 340.36 g/mol. Its IUPAC name is (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID135976610
Molecular FormulaC18H17FN4O2
Molecular Weight340.36 g/mol
Exact Mass340.13
IUPAC Name(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C18H17FN4O2/c1-25-16-9-4-13(5-10-16)6-11-17(24)22-18(20)23-21-12-14-2-7-15(19)8-3-14/h2-12H,1H3,(H3,20,22,23,24)/b11-6+,21-12+
InChIKeyGGWAKURQHXYUSC-NEHYNPCWSA-N
XLogP2.31
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Cinnamic (4-methoxybenzylidene)hydrazide
CID 9672143
2-(N'-(4-Methoxy-benzylidene)-hydrazino)-6-methyl-pyrimidin-4-OL
CID 135509497
(E)-N-[N-[(Z)-(4-fluorophenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195489
(E)-N-[(E)-N'-[(E)-(3,4-dimethoxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976600
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 135976609
(E)-N-[(E)-N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976598
(E)-N-[(E)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenylprop-2-enamide
CID 135976604
(E)-N-[N-[(Z)-(4-hydroxyphenyl)methyleneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195477
(E)-N-[N-[(Z)-(3,4-dimethoxyphenyl)methyleneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195479
(E)-N-[N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]carbamimidoyl]-3-phenyl-prop-2-enamide
CID 136195483
(E)-N-[N-[(Z)-(4-hydroxyphenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195488
(E)-N-[N-[(Z)-(3,4-dimethoxyphenyl)methyleneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 136195490

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 135976610) is (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)N/C(N)=N/N=C/c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is GGWAKURQHXYUSC-NEHYNPCWSA-N. The full InChI is InChI=1S/C18H17FN4O2/c1-25-16-9-4-13(5-10-16)6-11-17(24)22-18(20)23-21-12-14-2-7-15(19)8-3-14/h2-12H,1H3,(H3,20,22,23,24)/b11-6+,21-12+.
What are the key properties of (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 340.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(E)-N'-[(E)-(4-fluorophenyl)methylideneamino]carbamimidoyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 135976610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).