4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one

C20H23N5O3 — CID 2946624

IUPAC4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCN(C)CCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O3/c1-23(2)12-6-11-21-17-10-9-14(13-18(17)25(27)28)19-15-7-4-5-8-16(15)20(26)24(3)22-19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
InChIKeyOFTZXYDOJDKCAC-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.87
Rot. Bonds7

About 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one

4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one (PubChem CID 2946624) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
PubChem CID2946624
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one
SMILESCN(C)CCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N5O3/c1-23(2)12-6-11-21-17-10-9-14(13-18(17)25(27)28)19-15-7-4-5-8-16(15)20(26)24(3)22-19/h4-5,7-10,13,21H,6,11-12H2,1-3H3
InChIKeyOFTZXYDOJDKCAC-UHFFFAOYSA-N
XLogP2.87
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The IUPAC name of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one (CID 2946624) is 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one.
What is the SMILES notation for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The canonical SMILES for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one is CN(C)CCCNc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
The InChIKey is OFTZXYDOJDKCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-23(2)12-6-11-21-17-10-9-14(13-18(17)25(27)28)19-15-7-4-5-8-16(15)20(26)24(3)22-19/h4-5,7-10,13,21H,6,11-12H2,1-3H3.
What are the key properties of 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one?
4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one has a molecular weight of 381.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)propylamino]-3-nitrophenyl]-2-methylphthalazin-1-one is sourced from PubChem (CID 2946624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).