N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide

C18H28ClN3O — CID 113110807

IUPACN-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
SMILESCCCCCN1CCN(C(=O)Nc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C18H28ClN3O/c1-4-5-6-7-21-8-10-22(11-9-21)18(23)20-17-15(3)12-14(2)13-16(17)19/h12-13H,4-11H2,1-3H3,(H,20,23)
InChIKeyDEUCDGSDSLCTKL-UHFFFAOYSA-N
MW337.90 g/mol
LogP4.30
Rot. Bonds5

About N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide

N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide (PubChem CID 113110807) has the molecular formula C18H28ClN3O and a molecular weight of 337.90 g/mol. Its IUPAC name is N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
PubChem CID113110807
Molecular FormulaC18H28ClN3O
Molecular Weight337.90 g/mol
Exact Mass337.19
IUPAC NameN-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
SMILESCCCCCN1CCN(C(=O)Nc2c(C)cc(C)cc2Cl)CC1
InChIInChI=1S/C18H28ClN3O/c1-4-5-6-7-21-8-10-22(11-9-21)18(23)20-17-15(3)12-14(2)13-16(17)19/h12-13H,4-11H2,1-3H3,(H,20,23)
InChIKeyDEUCDGSDSLCTKL-UHFFFAOYSA-N
XLogP4.30
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113110801
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperazine-1-carboxamide
CID 108988438
N-(2-chloro-4,6-dimethylphenyl)-4-[2-(4-fluorophenyl)ethyl]piperazine-1-carboxamide
CID 113109121
N-(2,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide
CID 113110798
N-(2-chloro-4,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 108987995
N-(4-methylphenyl)-4-pentylpiperazine-1-carboxamide
CID 17184975
ethyl 4-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 8931888
N-(2-chloro-4,6-dimethylphenyl)-4-cyclohexylpiperazine-1-carboxamide
CID 113104629
4-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)piperazine-1-carboxamide
CID 113107050
N-(3-chlorophenyl)-4-pentylpiperazine-1-carboxamide
CID 17184978
4-butyl-N-(2-ethyl-6-methylphenyl)piperazine-1-carboxamide
CID 113103802
N-(2-chloro-4,6-dimethylphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
CID 108990335

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide?
The IUPAC name of N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide (CID 113110807) is N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide.
What is the SMILES notation for N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide?
The canonical SMILES for N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide is CCCCCN1CCN(C(=O)Nc2c(C)cc(C)cc2Cl)CC1.
What is the InChIKey of N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide?
The InChIKey is DEUCDGSDSLCTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN3O/c1-4-5-6-7-21-8-10-22(11-9-21)18(23)20-17-15(3)12-14(2)13-16(17)19/h12-13H,4-11H2,1-3H3,(H,20,23).
What are the key properties of N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide?
N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide has a molecular weight of 337.90 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,6-dimethylphenyl)-4-pentylpiperazine-1-carboxamide is sourced from PubChem (CID 113110807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).