4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide

C19H21ClN4O — CID 11783243

IUPAC4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1Cc2ccc(Cl)cc2C(c2ccc(N)cc2)=N1
InChIInChI=1S/C19H21ClN4O/c1-2-3-10-22-19(25)24-12-14-4-7-15(20)11-17(14)18(23-24)13-5-8-16(21)9-6-13/h4-9,11H,2-3,10,12,21H2,1H3,(H,22,25)
InChIKeyCYJBVLXTPOJYBI-UHFFFAOYSA-N
MW356.86 g/mol
LogP4.00
Rot. Bonds4

About 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide

4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide (PubChem CID 11783243) has the molecular formula C19H21ClN4O and a molecular weight of 356.86 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide
PubChem CID11783243
Molecular FormulaC19H21ClN4O
Molecular Weight356.86 g/mol
Exact Mass356.14
IUPAC Name4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1Cc2ccc(Cl)cc2C(c2ccc(N)cc2)=N1
InChIInChI=1S/C19H21ClN4O/c1-2-3-10-22-19(25)24-12-14-4-7-15(20)11-17(14)18(23-24)13-5-8-16(21)9-6-13/h4-9,11H,2-3,10,12,21H2,1H3,(H,22,25)
InChIKeyCYJBVLXTPOJYBI-UHFFFAOYSA-N
XLogP4.00
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide?
The IUPAC name of 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide (CID 11783243) is 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide.
What is the SMILES notation for 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide?
The canonical SMILES for 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide is CCCCNC(=O)N1Cc2ccc(Cl)cc2C(c2ccc(N)cc2)=N1.
What is the InChIKey of 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide?
The InChIKey is CYJBVLXTPOJYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O/c1-2-3-10-22-19(25)24-12-14-4-7-15(20)11-17(14)18(23-24)13-5-8-16(21)9-6-13/h4-9,11H,2-3,10,12,21H2,1H3,(H,22,25).
What are the key properties of 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide?
4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide has a molecular weight of 356.86 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-N-butyl-6-chloro-1H-phthalazine-2-carboxamide is sourced from PubChem (CID 11783243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).