N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide

C20H30N4O2 — CID 119585481

IUPACN-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NC(CN)CC(C)C)c2ccccc2c1=O
InChIInChI=1S/C20H30N4O2/c1-4-5-8-11-24-20(26)17-10-7-6-9-16(17)18(23-24)19(25)22-15(13-21)12-14(2)3/h6-7,9-10,14-15H,4-5,8,11-13,21H2,1-3H3,(H,22,25)
InChIKeyBQDGHSUZFDXCAG-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.69
Rot. Bonds9

About N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide

N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide (PubChem CID 119585481) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
PubChem CID119585481
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
SMILESCCCCCn1nc(C(=O)NC(CN)CC(C)C)c2ccccc2c1=O
InChIInChI=1S/C20H30N4O2/c1-4-5-8-11-24-20(26)17-10-7-6-9-16(17)18(23-24)19(25)22-15(13-21)12-14(2)3/h6-7,9-10,14-15H,4-5,8,11-13,21H2,1-3H3,(H,22,25)
InChIKeyBQDGHSUZFDXCAG-UHFFFAOYSA-N
XLogP2.69
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
N-(1-aminopropan-2-yl)-N-methyl-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119581362
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-oxo-3-pentylphthalazine-1-carboxylate
CID 2636580
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
methyl 2-[2-[[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]carbamoyl]phenyl]sulfanylpropanoate
CID 55913406

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide (CID 119585481) is N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide is CCCCCn1nc(C(=O)NC(CN)CC(C)C)c2ccccc2c1=O.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide?
The InChIKey is BQDGHSUZFDXCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-4-5-8-11-24-20(26)17-10-7-6-9-16(17)18(23-24)19(25)22-15(13-21)12-14(2)3/h6-7,9-10,14-15H,4-5,8,11-13,21H2,1-3H3,(H,22,25).
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide?
N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide has a molecular weight of 358.49 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide is sourced from PubChem (CID 119585481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).