2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate

C20H35N3O2 — CID 515563

IUPAC2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate
SMILESCCN(CCOC(=O)N1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35N3O2/c1-3-23(8-9-25-19(24)22-6-4-21(2)5-7-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,3-15H2,1-2H3
InChIKeyYJQPVZSGVDWFHM-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.66
Rot. Bonds5

About 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate

2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate (PubChem CID 515563) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate
PubChem CID515563
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate
SMILESCCN(CCOC(=O)N1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H35N3O2/c1-3-23(8-9-25-19(24)22-6-4-21(2)5-7-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,3-15H2,1-2H3
InChIKeyYJQPVZSGVDWFHM-UHFFFAOYSA-N
XLogP2.66
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(diethylamino)propyl 4-methylpiperazine-1-carboxylate
CID 515576
2-fluoroethyl 4-methylpiperazine-1-carboxylate
CID 90327680
2-methoxyethyl 4-methylpiperazine-1-carboxylate
CID 90327658
ethyl 4-(1-adamantylmethylcarbamoyl)piperazine-1-carboxylate
CID 22110836
2-(diethylamino)ethyl 4-hexylpiperazine-1-carboxylate
CID 515546
2-(diethylamino)ethyl 4-nitrosopiperazine-1-carboxylate
CID 515555
1-adamantylmethyl 4-[2-(propanoylamino)acetyl]piperazine-1-carboxylate
CID 129155466
ethyl 4-[1-adamantylmethyl(methyl)carbamoyl]piperidine-1-carboxylate
CID 47013745
butyl aziridine-1-carboxylate
CID 12641
ethyl 4-[2-(adamantane-1-carbonylamino)acetyl]piperazine-1-carboxylate
CID 3971663
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
2-(1-adamantyl)-N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)acetamide
CID 46999032

Frequently Asked Questions

What is the IUPAC name of 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate?
The IUPAC name of 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate (CID 515563) is 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate.
What is the SMILES notation for 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate?
The canonical SMILES for 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate is CCN(CCOC(=O)N1CCN(C)CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate?
The InChIKey is YJQPVZSGVDWFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-3-23(8-9-25-19(24)22-6-4-21(2)5-7-22)20-13-16-10-17(14-20)12-18(11-16)15-20/h16-18H,3-15H2,1-2H3.
What are the key properties of 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate?
2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate has a molecular weight of 349.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-adamantyl(ethyl)amino]ethyl 4-methylpiperazine-1-carboxylate is sourced from PubChem (CID 515563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).