N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide

C21H18FN3O3 — CID 135562382

IUPACN-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18FN3O3/c22-15-6-8-16(9-7-15)24-20(27)11-12-21(28)25-23-13-18-17-4-2-1-3-14(17)5-10-19(18)26/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28)/b23-13+
InChIKeyDMHCZRGRQFNPIG-YDZHTSKRSA-N
MW379.39 g/mol
LogP3.55
Rot. Bonds6

About N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide

N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (PubChem CID 135562382) has the molecular formula C21H18FN3O3 and a molecular weight of 379.39 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
PubChem CID135562382
Molecular FormulaC21H18FN3O3
Molecular Weight379.39 g/mol
Exact Mass379.13
IUPAC NameN-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c(O)ccc2ccccc12
InChIInChI=1S/C21H18FN3O3/c22-15-6-8-16(9-7-15)24-20(27)11-12-21(28)25-23-13-18-17-4-2-1-3-14(17)5-10-19(18)26/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28)/b23-13+
InChIKeyDMHCZRGRQFNPIG-YDZHTSKRSA-N
XLogP3.55
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-(2-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 135684747
2-(4-fluoroanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135745098
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]hexanediamide
CID 135616078
N,N'-bis[(2-hydroxynaphthalen-1-yl)methylideneamino]heptanediamide
CID 3500050
N-(3-chlorophenyl)-N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3269518
N'-[(2-hydroxynaphthalen-1-yl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3337739
N-(4-fluorophenyl)-N'-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]butanediamide
CID 3580883
N,N'-bis[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanediamide
CID 135615439
2-(4-fluorophenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137054697
N-(4-fluorophenyl)-N'-[(2-hydroxyphenyl)methylideneamino]butanediamide
CID 3766078
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]propanamide
CID 172961658
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]dodecanamide
CID 5068789

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide (CID 135562382) is N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1ccc(F)cc1)N/N=C/c1c(O)ccc2ccccc12.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
The InChIKey is DMHCZRGRQFNPIG-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H18FN3O3/c22-15-6-8-16(9-7-15)24-20(27)11-12-21(28)25-23-13-18-17-4-2-1-3-14(17)5-10-19(18)26/h1-10,13,26H,11-12H2,(H,24,27)(H,25,28)/b23-13+.
What are the key properties of N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide?
N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide has a molecular weight of 379.39 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanediamide is sourced from PubChem (CID 135562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).