4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide

C21H15ClN4O — CID 155810722

IUPAC4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2nncc3ccccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O/c22-16-7-5-14(6-8-16)21(27)25-18-11-9-17(10-12-18)24-20-19-4-2-1-3-15(19)13-23-26-20/h1-13H,(H,24,26)(H,25,27)
InChIKeyOAOZYDUVFAKJSZ-UHFFFAOYSA-N
MW374.83 g/mol
LogP5.28
Rot. Bonds4

About 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide

4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide (PubChem CID 155810722) has the molecular formula C21H15ClN4O and a molecular weight of 374.83 g/mol. Its IUPAC name is 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide
PubChem CID155810722
Molecular FormulaC21H15ClN4O
Molecular Weight374.83 g/mol
Exact Mass374.09
IUPAC Name4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide
SMILESO=C(Nc1ccc(Nc2nncc3ccccc23)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN4O/c22-16-7-5-14(6-8-16)21(27)25-18-11-9-17(10-12-18)24-20-19-4-2-1-3-15(19)13-23-26-20/h1-13H,(H,24,26)(H,25,27)
InChIKeyOAOZYDUVFAKJSZ-UHFFFAOYSA-N
XLogP5.28
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.83
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide (CID 155810722) is 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide is O=C(Nc1ccc(Nc2nncc3ccccc23)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide?
The InChIKey is OAOZYDUVFAKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O/c22-16-7-5-14(6-8-16)21(27)25-18-11-9-17(10-12-18)24-20-19-4-2-1-3-15(19)13-23-26-20/h1-13H,(H,24,26)(H,25,27).
What are the key properties of 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide?
4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide has a molecular weight of 374.83 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(phthalazin-1-ylamino)phenyl]benzamide is sourced from PubChem (CID 155810722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).