tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate

C24H39N3O2 — CID 18430867

IUPACtert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CN2CCN(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C24H39N3O2/c1-23(2,3)29-22(28)25-19-24(12-8-5-9-13-24)20-27-16-14-26(15-17-27)18-21-10-6-4-7-11-21/h4,6-7,10-11H,5,8-9,12-20H2,1-3H3,(H,25,28)
InChIKeyMCRRNLMVBZZTCG-UHFFFAOYSA-N
MW401.60 g/mol
LogP4.28
Rot. Bonds6

About tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate (PubChem CID 18430867) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
PubChem CID18430867
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Nametert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1(CN2CCN(Cc3ccccc3)CC2)CCCCC1
InChIInChI=1S/C24H39N3O2/c1-23(2,3)29-22(28)25-19-24(12-8-5-9-13-24)20-27-16-14-26(15-17-27)18-21-10-6-4-7-11-21/h4,6-7,10-11H,5,8-9,12-20H2,1-3H3,(H,25,28)
InChIKeyMCRRNLMVBZZTCG-UHFFFAOYSA-N
XLogP4.28
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate (CID 18430867) is tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1(CN2CCN(Cc3ccccc3)CC2)CCCCC1.
What is the InChIKey of tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate?
The InChIKey is MCRRNLMVBZZTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-23(2,3)29-22(28)25-19-24(12-8-5-9-13-24)20-27-16-14-26(15-17-27)18-21-10-6-4-7-11-21/h4,6-7,10-11H,5,8-9,12-20H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate has a molecular weight of 401.60 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(4-benzylpiperazin-1-yl)methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 18430867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).