N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide

C21H22Cl2N4O — CID 67131997

IUPACN-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCc1n[nH]c(C)c1C(C)Nc1ccccc1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-12(20-13(2)26-27-14(20)3)25-19-7-5-4-6-17(19)21(28)24-11-15-8-9-16(22)10-18(15)23/h4-10,12,25H,11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyCPCYJFOQXBVMOG-UHFFFAOYSA-N
MW417.34 g/mol
LogP5.44
Rot. Bonds6

About N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide

N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide (PubChem CID 67131997) has the molecular formula C21H22Cl2N4O and a molecular weight of 417.34 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide
PubChem CID67131997
Molecular FormulaC21H22Cl2N4O
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide
SMILESCc1n[nH]c(C)c1C(C)Nc1ccccc1C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C21H22Cl2N4O/c1-12(20-13(2)26-27-14(20)3)25-19-7-5-4-6-17(19)21(28)24-11-15-8-9-16(22)10-18(15)23/h4-10,12,25H,11H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyCPCYJFOQXBVMOG-UHFFFAOYSA-N
XLogP5.44
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4-dichlorophenyl)methyl]-2-(methanesulfonamido)benzamide
CID 31321210
N-[(2,4-dichlorophenyl)methyl]-2,4,5-trimethylbenzamide
CID 100708024
N-[(2,4-dichlorophenyl)methyl]-4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 7927989
N-[(2,4-dichlorophenyl)methyl]-2,4-dimethylbenzamide
CID 2446682
N-[(2,5-dichlorophenyl)methyl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetamide
CID 23654750
1-[(2,4-dichlorophenyl)methyl]-3-(2-fluorophenyl)urea
CID 47103647
1-[(2,4-dichlorophenyl)methyl]-3-(2-methylsulfanylphenyl)urea
CID 4584887
2,4-dichloro-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
CID 110717146
N-[(2,4-dichlorophenyl)methyl]-2-methoxy-5-methylbenzamide
CID 9268844
2-chloro-N-[2-[[N-[(2,4-dichlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111198186
1-[(2,4-dichlorophenyl)methyl]-N-[2-(2-methylpropylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43923491
3-chloro-N-[(2,4-dichlorophenyl)methyl]pyridazine-4-carboxamide
CID 22992257

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide (CID 67131997) is N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide is Cc1n[nH]c(C)c1C(C)Nc1ccccc1C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide?
The InChIKey is CPCYJFOQXBVMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4O/c1-12(20-13(2)26-27-14(20)3)25-19-7-5-4-6-17(19)21(28)24-11-15-8-9-16(22)10-18(15)23/h4-10,12,25H,11H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide?
N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide has a molecular weight of 417.34 g/mol, XLogP of 5.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-2-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethylamino]benzamide is sourced from PubChem (CID 67131997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).