N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide

C21H21FN2O — CID 57410634

IUPACN-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide
SMILESCCCCNC(=O)c1ccc(Nc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C21H21FN2O/c1-2-3-13-23-21(25)19-11-12-20(18-10-5-4-9-17(18)19)24-16-8-6-7-15(22)14-16/h4-12,14,24H,2-3,13H2,1H3,(H,23,25)
InChIKeyBORMGZGHOIDOHY-UHFFFAOYSA-N
MW336.41 g/mol
LogP5.25
Rot. Bonds6

About N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide

N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide (PubChem CID 57410634) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide
PubChem CID57410634
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC NameN-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide
SMILESCCCCNC(=O)c1ccc(Nc2cccc(F)c2)c2ccccc12
InChIInChI=1S/C21H21FN2O/c1-2-3-13-23-21(25)19-11-12-20(18-10-5-4-9-17(18)19)24-16-8-6-7-15(22)14-16/h4-12,14,24H,2-3,13H2,1H3,(H,23,25)
InChIKeyBORMGZGHOIDOHY-UHFFFAOYSA-N
XLogP5.25
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.41
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-pentylnaphthalene-1-carboxamide
CID 114088205
4-amino-N-butylnaphthalene-1-carboxamide
CID 70501501
4-hydroxy-N-pentylnaphthalene-1-carboxamide
CID 139771877
3-fluoro-N-octadecylbenzamide
CID 91711883
5-(3-fluoroanilino)-N-pentylpyridine-2-carboxamide
CID 109195788
N-dodecylnaphthalene-1-carboxamide
CID 4278758
N-butyl-2-(3-methylsulfanylanilino)quinoline-4-carboxamide
CID 15997804
N-butyl-4-(2,4-difluoroanilino)pyridine-2-carboxamide
CID 109202632
N-[2-(butylamino)-2-oxoethyl]-3-fluorobenzamide
CID 78784679
2-N-butyl-4-N-(3-fluorophenyl)pyridine-2,4-dicarboxamide
CID 109079525
1-N-butyl-2-N-phenylbenzene-1,2-dicarboxamide
CID 13492483
2-[[4-[[4-anilino-6-(3-fluoroanilino)-1,3,5-triazin-2-yl]amino]-2-fluorobenzoyl]amino]ethyl-trimethylazanium
CID 67600770

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide?
The IUPAC name of N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide (CID 57410634) is N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide.
What is the SMILES notation for N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide?
The canonical SMILES for N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide is CCCCNC(=O)c1ccc(Nc2cccc(F)c2)c2ccccc12.
What is the InChIKey of N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide?
The InChIKey is BORMGZGHOIDOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c1-2-3-13-23-21(25)19-11-12-20(18-10-5-4-9-17(18)19)24-16-8-6-7-15(22)14-16/h4-12,14,24H,2-3,13H2,1H3,(H,23,25).
What are the key properties of N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide?
N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide has a molecular weight of 336.41 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(3-fluoroanilino)naphthalene-1-carboxamide is sourced from PubChem (CID 57410634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).