N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide

C31H44FN3O2 — CID 162655476

IUPACN-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide
SMILESCCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C31H44FN3O2/c1-2-3-4-5-6-7-8-12-22-33-30(36)24-35(29-16-10-9-11-17-29)31(37)25-14-13-15-28(23-25)34-27-20-18-26(32)19-21-27/h13-15,18-21,23,29,34H,2-12,16-17,22,24H2,1H3,(H,33,36)
InChIKeyNVTOBBHQSADGAO-UHFFFAOYSA-N
MW509.71 g/mol
LogP7.60
Rot. Bonds15

About N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide

N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide (PubChem CID 162655476) has the molecular formula C31H44FN3O2 and a molecular weight of 509.71 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide
PubChem CID162655476
Molecular FormulaC31H44FN3O2
Molecular Weight509.71 g/mol
Exact Mass509.34
IUPAC NameN-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide
SMILESCCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2ccc(F)cc2)c1)C1CCCCC1
InChIInChI=1S/C31H44FN3O2/c1-2-3-4-5-6-7-8-12-22-33-30(36)24-35(29-16-10-9-11-17-29)31(37)25-14-13-15-28(23-25)34-27-20-18-26(32)19-21-27/h13-15,18-21,23,29,34H,2-12,16-17,22,24H2,1H3,(H,33,36)
InChIKeyNVTOBBHQSADGAO-UHFFFAOYSA-N
XLogP7.60
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.71
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-pentylacetamide
CID 21380505
N-tert-butyl-N-[2-(decylamino)-2-oxoethyl]-3-(naphthalen-1-ylamino)benzamide
CID 162677086
N-[(2E)-2-benzylideneheptyl]-3-bromo-N-cyclohexylbenzamide
CID 42702950
N-[5-[cyclohexyl(methyl)amino]pentyl]-3-fluorobenzamide
CID 110444026
N-cyclohexyl-N-[2-[[2-(3-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 4183323
2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
CID 54841517
3-fluoro-N-octadecylbenzamide
CID 91711883
5-(3-fluoroanilino)-N-pentylpyridine-2-carboxamide
CID 109195788
3-[(4-fluorophenyl)sulfamoyl]-N-pentylbenzamide
CID 7964289
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
N-(3-aminopropyl)-N-cycloheptyl-3-fluorobenzamide
CID 43319433
2-[[2-[cyclohexyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]-N-propylacetamide
CID 8684133

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide?
The IUPAC name of N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide (CID 162655476) is N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide.
What is the SMILES notation for N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide?
The canonical SMILES for N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide is CCCCCCCCCCNC(=O)CN(C(=O)c1cccc(Nc2ccc(F)cc2)c1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide?
The InChIKey is NVTOBBHQSADGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44FN3O2/c1-2-3-4-5-6-7-8-12-22-33-30(36)24-35(29-16-10-9-11-17-29)31(37)25-14-13-15-28(23-25)34-27-20-18-26(32)19-21-27/h13-15,18-21,23,29,34H,2-12,16-17,22,24H2,1H3,(H,33,36).
What are the key properties of N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide?
N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide has a molecular weight of 509.71 g/mol, XLogP of 7.60, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-(decylamino)-2-oxoethyl]-3-(4-fluoroanilino)benzamide is sourced from PubChem (CID 162655476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).