N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide

C20H29FN4O — CID 166824434

IUPACN'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide
SMILESC=C/C=C(CC)/N=C/N(C)C(C/C(N)=N/C(C)c1ccc(F)cc1)OC
InChIInChI=1S/C20H29FN4O/c1-6-8-18(7-2)23-14-25(4)20(26-5)13-19(22)24-15(3)16-9-11-17(21)12-10-16/h6,8-12,14-15,20H,1,7,13H2,2-5H3,(H2,22,24)/b18-8+,23-14+
InChIKeyRYEYTZPNEWSWCJ-FAVXUHJTSA-N
MW360.48 g/mol
LogP4.05
Rot. Bonds10

About N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide

N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide (PubChem CID 166824434) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide
PubChem CID166824434
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC NameN'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide
SMILESC=C/C=C(CC)/N=C/N(C)C(C/C(N)=N/C(C)c1ccc(F)cc1)OC
InChIInChI=1S/C20H29FN4O/c1-6-8-18(7-2)23-14-25(4)20(26-5)13-19(22)24-15(3)16-9-11-17(21)12-10-16/h6,8-12,14-15,20H,1,7,13H2,2-5H3,(H2,22,24)/b18-8+,23-14+
InChIKeyRYEYTZPNEWSWCJ-FAVXUHJTSA-N
XLogP4.05
TPSA63.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide?
The IUPAC name of N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide (CID 166824434) is N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide is C=C/C=C(CC)/N=C/N(C)C(C/C(N)=N/C(C)c1ccc(F)cc1)OC.
What is the InChIKey of N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide?
The InChIKey is RYEYTZPNEWSWCJ-FAVXUHJTSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-6-8-18(7-2)23-14-25(4)20(26-5)13-19(22)24-15(3)16-9-11-17(21)12-10-16/h6,8-12,14-15,20H,1,7,13H2,2-5H3,(H2,22,24)/b18-8+,23-14+.
What are the key properties of N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide?
N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide has a molecular weight of 360.48 g/mol, XLogP of 4.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)ethyl]-3-[[(3E)-hexa-3,5-dien-3-yl]iminomethyl-methylamino]-3-methoxypropanimidamide is sourced from PubChem (CID 166824434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).