tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate

C19H38N4O2 — CID 66924261

IUPACtert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate
SMILESCN(C)CCN(CC1CCNC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H38N4O2/c1-19(2,3)25-18(24)22-10-7-17(8-11-22)23(13-12-21(4)5)15-16-6-9-20-14-16/h16-17,20H,6-15H2,1-5H3
InChIKeyTVLPTDZCIPOIAE-UHFFFAOYSA-N
MW354.54 g/mol
LogP1.86
Rot. Bonds6

About tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate (PubChem CID 66924261) has the molecular formula C19H38N4O2 and a molecular weight of 354.54 g/mol. Its IUPAC name is tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate
PubChem CID66924261
Molecular FormulaC19H38N4O2
Molecular Weight354.54 g/mol
Exact Mass354.30
IUPAC Nametert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate
SMILESCN(C)CCN(CC1CCNC1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H38N4O2/c1-19(2,3)25-18(24)22-10-7-17(8-11-22)23(13-12-21(4)5)15-16-6-9-20-14-16/h16-17,20H,6-15H2,1-5H3
InChIKeyTVLPTDZCIPOIAE-UHFFFAOYSA-N
XLogP1.86
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate (CID 66924261) is tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate is CN(C)CCN(CC1CCNC1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate?
The InChIKey is TVLPTDZCIPOIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N4O2/c1-19(2,3)25-18(24)22-10-7-17(8-11-22)23(13-12-21(4)5)15-16-6-9-20-14-16/h16-17,20H,6-15H2,1-5H3.
What are the key properties of tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate has a molecular weight of 354.54 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(dimethylamino)ethyl-(pyrrolidin-3-ylmethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 66924261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).