N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide

C18H18FN5O4 — CID 5222623

IUPACN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCN(C)c1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN5O4/c1-23(2)15-8-3-12(9-16(15)24(27)28)11-20-22-18(26)10-17(25)21-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOOGQKJCPMDWOTI-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.28
Rot. Bonds7

About N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide

N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide (PubChem CID 5222623) has the molecular formula C18H18FN5O4 and a molecular weight of 387.37 g/mol. Its IUPAC name is N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
PubChem CID5222623
Molecular FormulaC18H18FN5O4
Molecular Weight387.37 g/mol
Exact Mass387.13
IUPAC NameN'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
SMILESCN(C)c1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18FN5O4/c1-23(2)15-8-3-12(9-16(15)24(27)28)11-20-22-18(26)10-17(25)21-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyOOGQKJCPMDWOTI-UHFFFAOYSA-N
XLogP2.28
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
CID 3466247
N'-[(4-methyl-3-nitrophenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 4033368
2-(4-chlorophenoxy)-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]acetamide
CID 9257149
4-tert-butyl-N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]benzamide
CID 9259568
N'-[(4-hydroxy-3-nitrophenyl)methylideneamino]-N-phenylpropanediamide
CID 4567494
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 6229195
N'-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135842138
N-[(Z)-[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-3-nitrobenzamide
CID 7635577
2-(4-fluoro-N-methyl-2-nitroanilino)-N-(4-fluorophenyl)acetamide
CID 9183880
N'-[(4-chloro-3-nitrophenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3277109
N-(4-fluorophenyl)-N'-[(4-methylsulfanylphenyl)methylideneamino]propanediamide
CID 4218868
N-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 2883540

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The IUPAC name of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide (CID 5222623) is N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide.
What is the SMILES notation for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The canonical SMILES for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide is CN(C)c1ccc(C=NNC(=O)CC(=O)Nc2ccc(F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
The InChIKey is OOGQKJCPMDWOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O4/c1-23(2)15-8-3-12(9-16(15)24(27)28)11-20-22-18(26)10-17(25)21-14-6-4-13(19)5-7-14/h3-9,11H,10H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide?
N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide has a molecular weight of 387.37 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(dimethylamino)-3-nitrophenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide is sourced from PubChem (CID 5222623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).