[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C17H30N4O+2 — CID 2095189

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCN(C)c1ccc(NC(=O)C[NH+](C)C2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H28N4O/c1-19(2)15-7-5-14(6-8-15)18-17(22)13-21(4)16-9-11-20(3)12-10-16/h5-8,16H,9-13H2,1-4H3,(H,18,22)/p+2
InChIKeyXVLGARFMSNAHBM-UHFFFAOYSA-P
MW306.45 g/mol
LogP-1.12
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 2095189) has the molecular formula C17H30N4O+2 and a molecular weight of 306.45 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID2095189
Molecular FormulaC17H30N4O+2
Molecular Weight306.45 g/mol
Exact Mass306.24
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCN(C)c1ccc(NC(=O)C[NH+](C)C2CC[NH+](C)CC2)cc1
InChIInChI=1S/C17H28N4O/c1-19(2)15-7-5-14(6-8-15)18-17(22)13-21(4)16-9-11-20(3)12-10-16/h5-8,16H,9-13H2,1-4H3,(H,18,22)/p+2
InChIKeyXVLGARFMSNAHBM-UHFFFAOYSA-P
XLogP-1.12
TPSA41.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-methyl-[2-oxo-2-(4-phenylanilino)ethyl]azanium
CID 2536830
2-cyclopentyl-N-[4-(dimethylamino)phenyl]acetamide
CID 47097970
2-(dimethylamino)-N-[4-(dimethylamino)phenyl]acetamide
CID 18870888
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
2-[acetyl(cyclopentyl)amino]-N-[4-(dimethylamino)phenyl]acetamide
CID 113159358
[2-[4-(dimethylamino)anilino]-2-oxoethyl] cyclohexanecarboxylate
CID 3621562
N'-[4-(dimethylamino)phenyl]-N-(4-methylphenyl)propanediamide
CID 108953119
3-(cyclopentylamino)-N-[4-(dimethylamino)phenyl]propanamide
CID 109013731
N-[4-(dimethylamino)phenyl]-2-[methyl-(1-methylpiperidin-4-yl)amino]acetamide
CID 2095190
4-[4-(dimethylamino)anilino]-2-(dimethylazaniumyl)-4-oxobutanoate
CID 6914887
N-[4-(dimethylamino)phenyl]-2-(oxolan-2-yl)acetamide
CID 110696648

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 2095189) is [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is CN(C)c1ccc(NC(=O)C[NH+](C)C2CC[NH+](C)CC2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is XVLGARFMSNAHBM-UHFFFAOYSA-P. The full InChI is InChI=1S/C17H28N4O/c1-19(2)15-7-5-14(6-8-15)18-17(22)13-21(4)16-9-11-20(3)12-10-16/h5-8,16H,9-13H2,1-4H3,(H,18,22)/p+2.
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
[2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 306.45 g/mol, XLogP of -1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl]-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 2095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).