N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide

C19H24N4O2 — CID 9177063

IUPACN-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H24N4O2/c1-19(2,3)12-8-10-13(11-9-12)20-23-18(25)16-14-6-4-5-7-15(14)17(24)22-21-16/h4-7,12H,8-11H2,1-3H3,(H,22,24)(H,23,25)/b20-13-
InChIKeyYMXIELUBVLPPNN-MOSHPQCFSA-N
MW340.43 g/mol
LogP3.25
Rot. Bonds2

About N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide

N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 9177063) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID9177063
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC NameN-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide
SMILESCC(C)(C)C1CCC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C19H24N4O2/c1-19(2,3)12-8-10-13(11-9-12)20-23-18(25)16-14-6-4-5-7-15(14)17(24)22-21-16/h4-7,12H,8-11H2,1-3H3,(H,22,24)(H,23,25)/b20-13-
InChIKeyYMXIELUBVLPPNN-MOSHPQCFSA-N
XLogP3.25
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide (CID 9177063) is N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide is CC(C)(C)C1CCC(=NNC(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YMXIELUBVLPPNN-MOSHPQCFSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-19(2,3)12-8-10-13(11-9-12)20-23-18(25)16-14-6-4-5-7-15(14)17(24)22-21-16/h4-7,12H,8-11H2,1-3H3,(H,22,24)(H,23,25)/b20-13-.
What are the key properties of N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide?
N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 340.43 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylcyclohexylidene)amino]-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 9177063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).