N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid

C19H31N3O5 — CID 171669478

IUPACN-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid
SMILESCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H29N3O.C2H2O4/c1-19-2-4-20(5-3-19)12-16(21)18-17-9-13-6-14(10-17)8-15(7-13)11-17;3-1(4)2(5)6/h13-15H,2-12H2,1H3,(H,18,21);(H,3,4)(H,5,6)
InChIKeyRWKNYWCZBOECEP-UHFFFAOYSA-N
MW381.47 g/mol
LogP0.47
Rot. Bonds3

About N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid

N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid (PubChem CID 171669478) has the molecular formula C19H31N3O5 and a molecular weight of 381.47 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid
PubChem CID171669478
Molecular FormulaC19H31N3O5
Molecular Weight381.47 g/mol
Exact Mass381.23
IUPAC NameN-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid
SMILESCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)C(=O)O
InChIInChI=1S/C17H29N3O.C2H2O4/c1-19-2-4-20(5-3-19)12-16(21)18-17-9-13-6-14(10-17)8-15(7-13)11-17;3-1(4)2(5)6/h13-15H,2-12H2,1H3,(H,18,21);(H,3,4)(H,5,6)
InChIKeyRWKNYWCZBOECEP-UHFFFAOYSA-N
XLogP0.47
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-(4-ethylpiperazin-1-yl)acetamide
CID 3157324
N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 2969801
1-{[2-(Adamantan-1-yl)amino]-2-oxoethyl}-4-carboxypiperazine hydrochloride
CID 164186007
N-(1-adamantyl)-2-(1-methylpiperidin-1-ium-1-yl)acetamide
CID 64210
N-(1-adamantyl)-2-(3-methylpiperidin-1-yl)acetamide
CID 45840819
1-[2-(1-Adamantylamino)-2-oxoethyl]piperidine-4-carboxylic acid
CID 4013201
N-(1-adamantyl)-2-(4-methylpiperidin-1-yl)acetamide
CID 8543809
N-(1-adamantyl)-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 8903448
N-(1-adamantyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 8903450
2-(4-acetylpiperazin-1-yl)-N-(1-adamantyl)acetamide
CID 8904226
N-(1-adamantyl)-2-(4-ethylpiperazin-1-yl)acetamide;oxalic acid
CID 16241238
N-(1-adamantyl)-2-[methyl-(1-methylpiperidin-4-yl)amino]acetamide;oxalic acid
CID 16241738

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid?
The IUPAC name of N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid (CID 171669478) is N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid.
What is the SMILES notation for N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid?
The canonical SMILES for N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid is CN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)C(=O)O.
What is the InChIKey of N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid?
The InChIKey is RWKNYWCZBOECEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O.C2H2O4/c1-19-2-4-20(5-3-19)12-16(21)18-17-9-13-6-14(10-17)8-15(7-13)11-17;3-1(4)2(5)6/h13-15H,2-12H2,1H3,(H,18,21);(H,3,4)(H,5,6).
What are the key properties of N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid?
N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid has a molecular weight of 381.47 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(4-methylpiperazin-1-yl)acetamide;oxalic acid is sourced from PubChem (CID 171669478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).