N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide

C22H21Cl2N3O — CID 25191023

IUPACN-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C22H21Cl2N3O/c23-17-11-10-15(12-18(17)24)25-21-13-20(16-8-4-5-9-19(16)26-21)27-22(28)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H2,25,26,27,28)
InChIKeyUWEIQVQNNLVOEI-UHFFFAOYSA-N
MW414.34 g/mol
LogP6.80
Rot. Bonds4

About N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide

N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide (PubChem CID 25191023) has the molecular formula C22H21Cl2N3O and a molecular weight of 414.34 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide
PubChem CID25191023
Molecular FormulaC22H21Cl2N3O
Molecular Weight414.34 g/mol
Exact Mass413.11
IUPAC NameN-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide
SMILESO=C(Nc1cc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C22H21Cl2N3O/c23-17-11-10-15(12-18(17)24)25-21-13-20(16-8-4-5-9-19(16)26-21)27-22(28)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H2,25,26,27,28)
InChIKeyUWEIQVQNNLVOEI-UHFFFAOYSA-N
XLogP6.80
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.34
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide (CID 25191023) is N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide is O=C(Nc1cc(Nc2ccc(Cl)c(Cl)c2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide?
The InChIKey is UWEIQVQNNLVOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O/c23-17-11-10-15(12-18(17)24)25-21-13-20(16-8-4-5-9-19(16)26-21)27-22(28)14-6-2-1-3-7-14/h4-5,8-14H,1-3,6-7H2,(H2,25,26,27,28).
What are the key properties of N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide?
N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide has a molecular weight of 414.34 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichloroanilino)quinolin-4-yl]cyclohexanecarboxamide is sourced from PubChem (CID 25191023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).