4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide

C19H20Cl2N4O — CID 10960133

IUPAC4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1Cc2cc(Cl)c(Cl)cc2C(c2ccc(N)cc2)=N1
InChIInChI=1S/C19H20Cl2N4O/c1-2-3-8-23-19(26)25-11-13-9-16(20)17(21)10-15(13)18(24-25)12-4-6-14(22)7-5-12/h4-7,9-10H,2-3,8,11,22H2,1H3,(H,23,26)
InChIKeyHXONXBAJCDGEHE-UHFFFAOYSA-N
MW391.30 g/mol
LogP4.65
Rot. Bonds4

About 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide

4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide (PubChem CID 10960133) has the molecular formula C19H20Cl2N4O and a molecular weight of 391.30 g/mol. Its IUPAC name is 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide.

Molecular Properties

Compound Name4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide
PubChem CID10960133
Molecular FormulaC19H20Cl2N4O
Molecular Weight391.30 g/mol
Exact Mass390.10
IUPAC Name4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1Cc2cc(Cl)c(Cl)cc2C(c2ccc(N)cc2)=N1
InChIInChI=1S/C19H20Cl2N4O/c1-2-3-8-23-19(26)25-11-13-9-16(20)17(21)10-15(13)18(24-25)12-4-6-14(22)7-5-12/h4-7,9-10H,2-3,8,11,22H2,1H3,(H,23,26)
InChIKeyHXONXBAJCDGEHE-UHFFFAOYSA-N
XLogP4.65
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 54.65
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-6,7-dichloro-1H-phthalazine-2-carboxamide?
The IUPAC name of 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide (CID 10960133) is 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide.
What is the SMILES notation for 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide?
The canonical SMILES for 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide is CCCCNC(=O)N1Cc2cc(Cl)c(Cl)cc2C(c2ccc(N)cc2)=N1.
What is the InChIKey of 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide?
The InChIKey is HXONXBAJCDGEHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O/c1-2-3-8-23-19(26)25-11-13-9-16(20)17(21)10-15(13)18(24-25)12-4-6-14(22)7-5-12/h4-7,9-10H,2-3,8,11,22H2,1H3,(H,23,26).
What are the key properties of 4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide?
4-(4-aminophenyl)-N-butyl-6,7-dichloro-1H-phthalazine-2-carboxamide has a molecular weight of 391.30 g/mol, XLogP of 4.65, 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-6,7-dichloro-1H-phthalazine-2-carboxamide is sourced from PubChem (CID 10960133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).