N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide

C20H26ClN3O2 — CID 71580198

IUPACN-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide
SMILESCCCCCC(=O)N(C(=O)CCCCC)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H26ClN3O2/c1-3-5-7-13-17(25)24(18(26)14-8-6-4-2)20-16-12-10-9-11-15(16)19(21)22-23-20/h9-12H,3-8,13-14H2,1-2H3
InChIKeyROTDOXLYTBSLFS-UHFFFAOYSA-N
MW375.90 g/mol
LogP5.30
Rot. Bonds9

About N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide

N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide (PubChem CID 71580198) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide.

Molecular Properties

Compound NameN-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide
PubChem CID71580198
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC NameN-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide
SMILESCCCCCC(=O)N(C(=O)CCCCC)c1nnc(Cl)c2ccccc12
InChIInChI=1S/C20H26ClN3O2/c1-3-5-7-13-17(25)24(18(26)14-8-6-4-2)20-16-12-10-9-11-15(16)19(21)22-23-20/h9-12H,3-8,13-14H2,1-2H3
InChIKeyROTDOXLYTBSLFS-UHFFFAOYSA-N
XLogP5.30
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.90
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-chloro-N-methylphthalazin-1-amine
CID 62140980
4-chloro-N-ethyl-N-methylphthalazin-1-amine
CID 62141193
N-(2-ethylphenyl)-N-hexanoylhexanamide
CID 91711142
3-[(4-chlorophthalazin-1-yl)-methylamino]-N,2-dimethylpropanamide
CID 106917464
N-methyl-N-phenylnonanamide
CID 54136731
(4-chloro-3H-pyrazolo[5,4-c]quinolin-1-yl)-pentylcarbamic acid
CID 87308438
N-ethyl-N-phenyloctadecanamide
CID 151424183
benzamide;hexanoic acid
CID 19438402
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
4-chloro-N-methyl-N-(pyridin-2-ylmethyl)phthalazin-1-amine
CID 62141726
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-N-propan-2-ylhexanamide
CID 135962216
N-[(2-chloroquinolin-3-yl)methyl]-N-(2-phenylethyl)tetradecanamide
CID 42706224

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide?
The IUPAC name of N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide (CID 71580198) is N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide.
What is the SMILES notation for N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide?
The canonical SMILES for N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide is CCCCCC(=O)N(C(=O)CCCCC)c1nnc(Cl)c2ccccc12.
What is the InChIKey of N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide?
The InChIKey is ROTDOXLYTBSLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-3-5-7-13-17(25)24(18(26)14-8-6-4-2)20-16-12-10-9-11-15(16)19(21)22-23-20/h9-12H,3-8,13-14H2,1-2H3.
What are the key properties of N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide?
N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide has a molecular weight of 375.90 g/mol, XLogP of 5.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophthalazin-1-yl)-N-hexanoylhexanamide is sourced from PubChem (CID 71580198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).