N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide

C21H25FN4O4 — CID 42706929

IUPACN-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O4/c1-2-3-4-5-20(27)23-14-15-25(18-10-6-16(22)7-11-18)21(28)24-17-8-12-19(13-9-17)26(29)30/h6-13H,2-5,14-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyHOBFOOBRKLSGFE-UHFFFAOYSA-N
MW416.45 g/mol
LogP4.47
Rot. Bonds10

About N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide

N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide (PubChem CID 42706929) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
PubChem CID42706929
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC NameN-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1
InChIInChI=1S/C21H25FN4O4/c1-2-3-4-5-20(27)23-14-15-25(18-10-6-16(22)7-11-18)21(28)24-17-8-12-19(13-9-17)26(29)30/h6-13H,2-5,14-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyHOBFOOBRKLSGFE-UHFFFAOYSA-N
XLogP4.47
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
CID 5199452
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
1-(4-fluorophenyl)-1-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)urea
CID 4233640
N-[2-[4-fluoro-N-[(2-methylphenyl)carbamoyl]anilino]ethyl]nonanamide
CID 42707250
N-[2-[4-fluoro-N-[(2-methylphenyl)carbamoyl]anilino]ethyl]heptanamide
CID 42707249
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
ethyl 4-[2-[N-[(4-nitrophenyl)carbamoyl]-4-phenoxyanilino]ethylamino]-4-oxobutanoate
CID 42708762
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
CID 4656137
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide?
The IUPAC name of N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide (CID 42706929) is N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide.
What is the SMILES notation for N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide?
The canonical SMILES for N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide is CCCCCC(=O)NCCN(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide?
The InChIKey is HOBFOOBRKLSGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-2-3-4-5-20(27)23-14-15-25(18-10-6-16(22)7-11-18)21(28)24-17-8-12-19(13-9-17)26(29)30/h6-13H,2-5,14-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide?
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide has a molecular weight of 416.45 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide is sourced from PubChem (CID 42706929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).