[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium

C25H35N6O2+ — CID 163915038

IUPAC[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
SMILESCc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=[NH+]NN)c3)C(C)C)CC2)cc1
InChIInChI=1S/C25H34N6O2/c1-16(2)22(28-24(32)21-6-4-5-20(15-21)23(26)29-30-27)25(33)31-13-11-19(12-14-31)18-9-7-17(3)8-10-18/h4-10,15-16,19,22,30H,11-14,27H2,1-3H3,(H2,26,29)(H,28,32)/p+1
InChIKeyQVMFUAJSDYKTCK-UHFFFAOYSA-O
MW451.60 g/mol
LogP0.32
Rot. Bonds7

About [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium

[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium (PubChem CID 163915038) has the molecular formula C25H35N6O2+ and a molecular weight of 451.60 g/mol. Its IUPAC name is [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium.

Molecular Properties

Compound Name[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
PubChem CID163915038
Molecular FormulaC25H35N6O2+
Molecular Weight451.60 g/mol
Exact Mass451.28
IUPAC Name[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium
SMILESCc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=[NH+]NN)c3)C(C)C)CC2)cc1
InChIInChI=1S/C25H34N6O2/c1-16(2)22(28-24(32)21-6-4-5-20(15-21)23(26)29-30-27)25(33)31-13-11-19(12-14-31)18-9-7-17(3)8-10-18/h4-10,15-16,19,22,30H,11-14,27H2,1-3H3,(H2,26,29)(H,28,32)/p+1
InChIKeyQVMFUAJSDYKTCK-UHFFFAOYSA-O
XLogP0.32
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 50.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-[1-[3,3-dimethyl-4-(4-methylphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzene-1,3-dicarboxamide
CID 163450914
3-[4-[(Z)-C-aminocarbonohydrazonoyl]phenyl]-N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 143524766
[3-[[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]phenyl] acetate
CID 67300181
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 24758633
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2,4,6-trimethylbenzamide;methane
CID 158727235
2-cyclohexyl-N-[(2R)-3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]acetamide
CID 122500260
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide;hydrochloride
CID 119483760
N-[1-(azepan-1-yl)-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 51147508
N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 119636248
N-[(2S)-1-[4-(azepane-1-carbonyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31611312
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
3-methyl-N-(3-methyl-1-morpholin-4-yl-1-oxobutan-2-yl)benzamide
CID 51149588

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium?
The IUPAC name of [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium (CID 163915038) is [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium.
What is the SMILES notation for [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium?
The canonical SMILES for [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium is Cc1ccc(C2CCN(C(=O)C(NC(=O)c3cccc(C(N)=[NH+]NN)c3)C(C)C)CC2)cc1.
What is the InChIKey of [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium?
The InChIKey is QVMFUAJSDYKTCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H34N6O2/c1-16(2)22(28-24(32)21-6-4-5-20(15-21)23(26)29-30-27)25(33)31-13-11-19(12-14-31)18-9-7-17(3)8-10-18/h4-10,15-16,19,22,30H,11-14,27H2,1-3H3,(H2,26,29)(H,28,32)/p+1.
What are the key properties of [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium?
[amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium has a molecular weight of 451.60 g/mol, XLogP of 0.32, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[[3-methyl-1-[4-(4-methylphenyl)piperidin-1-yl]-1-oxobutan-2-yl]carbamoyl]phenyl]methylidene]-hydrazinylazanium is sourced from PubChem (CID 163915038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).