tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate

C21H40N4O3 — CID 110629191

IUPACtert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC(C)N1CCN(C)C
InChIInChI=1S/C21H40N4O3/c1-16-14-24(15-17(2)25(16)13-12-22(6)7)19(26)18-8-10-23(11-9-18)20(27)28-21(3,4)5/h16-18H,8-15H2,1-7H3
InChIKeyDLYWHSFSURXKKC-UHFFFAOYSA-N
MW396.58 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 110629191) has the molecular formula C21H40N4O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID110629191
Molecular FormulaC21H40N4O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Nametert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC(C)N1CCN(C)C
InChIInChI=1S/C21H40N4O3/c1-16-14-24(15-17(2)25(16)13-12-22(6)7)19(26)18-8-10-23(11-9-18)20(27)28-21(3,4)5/h16-18H,8-15H2,1-7H3
InChIKeyDLYWHSFSURXKKC-UHFFFAOYSA-N
XLogP2.12
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[2-(dimethylamino)ethylcarbamoyl]piperidine-1-carboxylate
CID 57496371
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-3-carboxylic acid
CID 119028566
tert-butyl 4-[(2S)-2-methyl-4-propan-2-ylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 68817055
tert-butyl 4-[2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 52909179
tert-butyl 4-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 47082026
tert-butyl 4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 110629364
tert-butyl 4-[(2S,6R)-2,6-dimethylazepane-1-carbonyl]piperidine-1-carboxylate
CID 95776693
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 4-[2-(dimethylamino)ethyl]-1,4-diazepane-1-carboxylate
CID 176806608
tert-butyl 3-(4-hydroxypiperidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 129314371

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate (CID 110629191) is tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate is CC1CN(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)CC(C)N1CCN(C)C.
What is the InChIKey of tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is DLYWHSFSURXKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O3/c1-16-14-24(15-17(2)25(16)13-12-22(6)7)19(26)18-8-10-23(11-9-18)20(27)28-21(3,4)5/h16-18H,8-15H2,1-7H3.
What are the key properties of tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 396.58 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 110629191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).