1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide

C18H18ClFN2O2 — CID 109043761

IUPAC1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
SMILESCCCCNC(=O)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H18ClFN2O2/c1-2-3-10-21-17(23)12-4-6-13(7-5-12)18(24)22-14-8-9-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyOTEPTXIKAAVCJW-UHFFFAOYSA-N
MW348.81 g/mol
LogP4.26
Rot. Bonds6

About 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide

1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide (PubChem CID 109043761) has the molecular formula C18H18ClFN2O2 and a molecular weight of 348.81 g/mol. Its IUPAC name is 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
PubChem CID109043761
Molecular FormulaC18H18ClFN2O2
Molecular Weight348.81 g/mol
Exact Mass348.10
IUPAC Name1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide
SMILESCCCCNC(=O)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C18H18ClFN2O2/c1-2-3-10-21-17(23)12-4-6-13(7-5-12)18(24)22-14-8-9-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24)
InChIKeyOTEPTXIKAAVCJW-UHFFFAOYSA-N
XLogP4.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 54.26
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

1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
1-N-butyl-4-N-(3-chloro-4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043760
4-N-butyl-1-N-(3-chloro-4-fluorophenyl)-4-N-methylbenzene-1,4-dicarboxamide
CID 109048834
N-(3-chloro-4-fluorophenyl)-4-heptoxybenzamide
CID 4950672
4-N-(3-chloro-4-fluorophenyl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043948
N-butyl-2-(3-chloro-4-fluoroanilino)pyrimidine-5-carboxamide
CID 109248164
N-butyl-5-(3-chloro-4-fluoroanilino)pyridine-3-carboxamide
CID 109224461
1-N-butyl-3-N-(3,4-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109051224
N-[4-(butylcarbamoyl)phenyl]-3-chlorobenzamide
CID 17195208
1-N-butyl-4-N-(2,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043816
N'-(3-chloro-4-fluorophenyl)-N-pentylpropanediamide
CID 108951922
4-butoxy-N-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]benzamide
CID 7973711

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide?
The IUPAC name of 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide (CID 109043761) is 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide is CCCCNC(=O)c1ccc(C(=O)Nc2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide?
The InChIKey is OTEPTXIKAAVCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O2/c1-2-3-10-21-17(23)12-4-6-13(7-5-12)18(24)22-14-8-9-16(20)15(19)11-14/h4-9,11H,2-3,10H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide?
1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide has a molecular weight of 348.81 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-N-(3-chloro-4-fluorophenyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 109043761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).