N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

C21H25FN4O3 — CID 4026615

IUPACN'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)c(OC)c1
InChIInChI=1S/C21H25FN4O3/c1-4-26(5-2)16-11-10-15(19(12-16)29-3)14-23-25-21(28)13-20(27)24-18-9-7-6-8-17(18)22/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyKKTAXGATZUJEKQ-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.16
Rot. Bonds9

About N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide

N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (PubChem CID 4026615) has the molecular formula C21H25FN4O3 and a molecular weight of 400.45 g/mol. Its IUPAC name is N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
PubChem CID4026615
Molecular FormulaC21H25FN4O3
Molecular Weight400.45 g/mol
Exact Mass400.19
IUPAC NameN'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide
SMILESCCN(CC)c1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)c(OC)c1
InChIInChI=1S/C21H25FN4O3/c1-4-26(5-2)16-11-10-15(19(12-16)29-3)14-23-25-21(28)13-20(27)24-18-9-7-6-8-17(18)22/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyKKTAXGATZUJEKQ-UHFFFAOYSA-N
XLogP3.16
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N'-[(E)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]oxamide
CID 21214226
N-(2-fluorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 3921496
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-methylbenzamide
CID 5426292
N'-[(2-butoxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 5126962
N-[(Z)-[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-2-(2H-tetrazol-5-yl)acetamide
CID 5456992
N'-[(2,4-dimethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3959859
2-(2-fluorophenyl)-N-[(4-hydroxy-2-methoxyphenyl)methylideneamino]acetamide
CID 136653358
ethyl 2-[4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 3990282
N-(2-fluorophenyl)-N'-[(Z)-(2-propoxyphenyl)methylideneamino]oxamide
CID 8988803
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135679783
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(2-fluorophenyl)propanediamide
CID 135716005
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(2-methoxyanilino)acetamide
CID 6910799

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The IUPAC name of N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide (CID 4026615) is N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The canonical SMILES for N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is CCN(CC)c1ccc(C=NNC(=O)CC(=O)Nc2ccccc2F)c(OC)c1.
What is the InChIKey of N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
The InChIKey is KKTAXGATZUJEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O3/c1-4-26(5-2)16-11-10-15(19(12-16)29-3)14-23-25-21(28)13-20(27)24-18-9-7-6-8-17(18)22/h6-12,14H,4-5,13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide?
N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide has a molecular weight of 400.45 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(diethylamino)-2-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)propanediamide is sourced from PubChem (CID 4026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).