N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride

C20H31ClN4O2 — CID 119639719

IUPACN-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
SMILESCCCCCn1nc(C(=O)NCC(N)(CC)CC)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-4-7-10-13-24-19(26)16-12-9-8-11-15(16)17(23-24)18(25)22-14-20(21,5-2)6-3;/h8-9,11-12H,4-7,10,13-14,21H2,1-3H3,(H,22,25);1H
InChIKeyLUCQFATUPSBGNO-UHFFFAOYSA-N
MW394.95 g/mol
LogP3.26
Rot. Bonds9

About N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride

N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride (PubChem CID 119639719) has the molecular formula C20H31ClN4O2 and a molecular weight of 394.95 g/mol. Its IUPAC name is N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
PubChem CID119639719
Molecular FormulaC20H31ClN4O2
Molecular Weight394.95 g/mol
Exact Mass394.21
IUPAC NameN-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
SMILESCCCCCn1nc(C(=O)NCC(N)(CC)CC)c2ccccc2c1=O.Cl
InChIInChI=1S/C20H30N4O2.ClH/c1-4-7-10-13-24-19(26)16-12-9-8-11-15(16)17(23-24)18(25)22-14-20(21,5-2)6-3;/h8-9,11-12H,4-7,10,13-14,21H2,1-3H3,(H,22,25);1H
InChIKeyLUCQFATUPSBGNO-UHFFFAOYSA-N
XLogP3.26
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 53.26
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

N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
benzyl 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]acetate
CID 55350443
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-[1-(aminomethyl)cyclopentyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119564885
N-(1-adamantylmethyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 7921273
N-(3-imidazol-1-ylpropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 9460938
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
CID 119349081
4-oxo-3-pentyl-N'-(thiophene-3-carbonyl)phthalazine-1-carbohydrazide
CID 27679074

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride?
The IUPAC name of N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride (CID 119639719) is N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride is CCCCCn1nc(C(=O)NCC(N)(CC)CC)c2ccccc2c1=O.Cl.
What is the InChIKey of N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride?
The InChIKey is LUCQFATUPSBGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2.ClH/c1-4-7-10-13-24-19(26)16-12-9-8-11-15(16)17(23-24)18(25)22-14-20(21,5-2)6-3;/h8-9,11-12H,4-7,10,13-14,21H2,1-3H3,(H,22,25);1H.
What are the key properties of N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride?
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride has a molecular weight of 394.95 g/mol, XLogP of 3.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride is sourced from PubChem (CID 119639719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).