N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

C19H21FN4O2 — CID 123465493

IUPACN-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)N=C(N)N
InChIInChI=1S/C19H21FN4O2/c1-26-15-9-5-13(6-10-15)17(21)16(18(25)24-19(22)23)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,16,21H,4,11H2,1H3,(H4,22,23,24,25)/b21-17+
InChIKeyDBELJWOXQIAWAS-HEHNFIMWSA-N
MW356.40 g/mol
LogP2.25
Rot. Bonds7

About N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide

N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (PubChem CID 123465493) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
PubChem CID123465493
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC NameN-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide
SMILES[H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)N=C(N)N
InChIInChI=1S/C19H21FN4O2/c1-26-15-9-5-13(6-10-15)17(21)16(18(25)24-19(22)23)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,16,21H,4,11H2,1H3,(H4,22,23,24,25)/b21-17+
InChIKeyDBELJWOXQIAWAS-HEHNFIMWSA-N
XLogP2.25
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The IUPAC name of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide (CID 123465493) is N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The canonical SMILES for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is [H]/N=C(\c1ccc(OC)cc1)C(CCc1ccc(F)cc1)C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
The InChIKey is DBELJWOXQIAWAS-HEHNFIMWSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-26-15-9-5-13(6-10-15)17(21)16(18(25)24-19(22)23)11-4-12-2-7-14(20)8-3-12/h2-3,5-10,16,21H,4,11H2,1H3,(H4,22,23,24,25)/b21-17+.
What are the key properties of N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide?
N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide has a molecular weight of 356.40 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-fluorophenyl)-2-(4-methoxybenzenecarboximidoyl)butanamide is sourced from PubChem (CID 123465493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).