2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide

C19H23FN4O3 — CID 111089401

IUPAC2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C19H23FN4O3/c1-26-16-7-6-13(10-17(16)27-2)8-9-22-19(21)23-12-18(25)24-15-5-3-4-14(20)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25)(H3,21,22,23)
InChIKeyGYNOPVMCNPBNLH-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.93
Rot. Bonds8

About 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide

2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide (PubChem CID 111089401) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
PubChem CID111089401
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide
SMILESCOc1ccc(CCN/C(N)=N/CC(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C19H23FN4O3/c1-26-16-7-6-13(10-17(16)27-2)8-9-22-19(21)23-12-18(25)24-15-5-3-4-14(20)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25)(H3,21,22,23)
InChIKeyGYNOPVMCNPBNLH-UHFFFAOYSA-N
XLogP1.93
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3-fluorophenyl)propyl]guanidine;hydroiodide
CID 111807113
2-[[amino-(3-methylbutylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide;hydroiodide
CID 111089372
1-(3,4-dimethoxyphenyl)-3-[2-(3-fluorophenyl)ethyl]urea
CID 51290602
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034652
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(3-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111816345
2-[[amino-(tert-butylamino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 111089389
2-[[amino(anilino)methylidene]amino]-N-(3-fluorophenyl)acetamide
CID 110917022
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]guanidine
CID 111029334
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[2-(2,6-difluorophenyl)ethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111060703

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The IUPAC name of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide (CID 111089401) is 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The canonical SMILES for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide is COc1ccc(CCN/C(N)=N/CC(=O)Nc2cccc(F)c2)cc1OC.
What is the InChIKey of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide?
The InChIKey is GYNOPVMCNPBNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-26-16-7-6-13(10-17(16)27-2)8-9-22-19(21)23-12-18(25)24-15-5-3-4-14(20)11-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,25)(H3,21,22,23).
What are the key properties of 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide?
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide has a molecular weight of 374.42 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(3-fluorophenyl)acetamide is sourced from PubChem (CID 111089401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).