tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol

C25H52N4O4 — CID 174211837

IUPACtert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)(CC)CN1CCNCC1
InChIInChI=1S/C15H30N2O3.C10H22N2O/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-3-10(13,4-2)9-12-7-5-11-6-8-12/h19H,6-12H2,1-5H3;11,13H,3-9H2,1-2H3
InChIKeyDPUWLBSSPZQNBR-UHFFFAOYSA-N
MW472.72 g/mol
LogP2.53
Rot. Bonds8

About tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol

tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol (PubChem CID 174211837) has the molecular formula C25H52N4O4 and a molecular weight of 472.72 g/mol. Its IUPAC name is tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Nametert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol
PubChem CID174211837
Molecular FormulaC25H52N4O4
Molecular Weight472.72 g/mol
Exact Mass472.40
IUPAC Nametert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)(CC)CN1CCNCC1
InChIInChI=1S/C15H30N2O3.C10H22N2O/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-3-10(13,4-2)9-12-7-5-11-6-8-12/h19H,6-12H2,1-5H3;11,13H,3-9H2,1-2H3
InChIKeyDPUWLBSSPZQNBR-UHFFFAOYSA-N
XLogP2.53
TPSA88.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.72
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol?
The IUPAC name of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol (CID 174211837) is tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol.
What is the SMILES notation for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol?
The canonical SMILES for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol is CCC(O)(CC)CN1CCN(C(=O)OC(C)(C)C)CC1.CCC(O)(CC)CN1CCNCC1.
What is the InChIKey of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol?
The InChIKey is DPUWLBSSPZQNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N2O3.C10H22N2O/c1-6-15(19,7-2)12-16-8-10-17(11-9-16)13(18)20-14(3,4)5;1-3-10(13,4-2)9-12-7-5-11-6-8-12/h19H,6-12H2,1-5H3;11,13H,3-9H2,1-2H3.
What are the key properties of tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol?
tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol has a molecular weight of 472.72 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethyl-2-hydroxybutyl)piperazine-1-carboxylate;3-(piperazin-1-ylmethyl)pentan-3-ol is sourced from PubChem (CID 174211837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).