N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide

C14H22ClN3O — CID 114145698

IUPACN-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cc(C)nnc1C
InChIInChI=1S/C14H22ClN3O/c1-4-5-12(6-7-15)9-16-14(19)13-8-10(2)17-18-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyAQQNNFOUSXPGPR-UHFFFAOYSA-N
MW283.80 g/mol
LogP2.87
Rot. Bonds7

About N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide

N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide (PubChem CID 114145698) has the molecular formula C14H22ClN3O and a molecular weight of 283.80 g/mol. Its IUPAC name is N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
PubChem CID114145698
Molecular FormulaC14H22ClN3O
Molecular Weight283.80 g/mol
Exact Mass283.15
IUPAC NameN-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide
SMILESCCCC(CCCl)CNC(=O)c1cc(C)nnc1C
InChIInChI=1S/C14H22ClN3O/c1-4-5-12(6-7-15)9-16-14(19)13-8-10(2)17-18-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,16,19)
InChIKeyAQQNNFOUSXPGPR-UHFFFAOYSA-N
XLogP2.87
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminobutyl)-3,6-dimethylpyridazine-4-carboxamide
CID 104671449
N-[2-(2-chloroethyl)pentyl]-3-hydroxy-2-methylbenzamide
CID 106117621
N-[2-(2-chloroethyl)pentyl]-2,5-dimethylfuran-3-carboxamide
CID 114145694
N-[2-(2-chloroethyl)pentyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 106117620
N-(3-amino-2-hydroxy-3-oxopropyl)-3,6-dimethylpyridazine-4-carboxamide
CID 114152443
N-[2-(2-chloroethyl)pentyl]-2-ethylbenzamide
CID 106117548
2-chloro-N-[2-(2-chloroethyl)pentyl]-4-fluorobenzamide
CID 106117476
2-[[(3,6-dimethylpyridazine-4-carbonyl)amino]methyl]-3-methylbutanoic acid
CID 113439190
4-bromo-N-[2-(2-chloroethyl)pentyl]-2-fluorobenzamide
CID 114145710
N-(2-amino-4-methylpentyl)-3,6-dimethylpyridazine-4-carboxamide
CID 107158781
N-[2-(2-chloroethyl)pentyl]-1,3,5-trimethylpyrazole-4-carboxamide
CID 106117786
N-[2-(2-chloroethyl)pentyl]thiadiazole-5-carboxamide
CID 106117656

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide?
The IUPAC name of N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide (CID 114145698) is N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide.
What is the SMILES notation for N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide?
The canonical SMILES for N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide is CCCC(CCCl)CNC(=O)c1cc(C)nnc1C.
What is the InChIKey of N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide?
The InChIKey is AQQNNFOUSXPGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O/c1-4-5-12(6-7-15)9-16-14(19)13-8-10(2)17-18-11(13)3/h8,12H,4-7,9H2,1-3H3,(H,16,19).
What are the key properties of N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide?
N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide has a molecular weight of 283.80 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloroethyl)pentyl]-3,6-dimethylpyridazine-4-carboxamide is sourced from PubChem (CID 114145698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).