tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate

C20H39N3O2 — CID 113239053

IUPACtert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C)C1(CNCC2CCCN(C(=O)OC(C)(C)C)C2)CCCCC1
InChIInChI=1S/C20H39N3O2/c1-19(2,3)25-18(24)23-13-9-10-17(15-23)14-21-16-20(22(4)5)11-7-6-8-12-20/h17,21H,6-16H2,1-5H3
InChIKeyBHBALFRZJDKVIU-UHFFFAOYSA-N
MW353.55 g/mol
LogP3.49
Rot. Bonds5

About tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate (PubChem CID 113239053) has the molecular formula C20H39N3O2 and a molecular weight of 353.55 g/mol. Its IUPAC name is tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate
PubChem CID113239053
Molecular FormulaC20H39N3O2
Molecular Weight353.55 g/mol
Exact Mass353.30
IUPAC Nametert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate
SMILESCN(C)C1(CNCC2CCCN(C(=O)OC(C)(C)C)C2)CCCCC1
InChIInChI=1S/C20H39N3O2/c1-19(2,3)25-18(24)23-13-9-10-17(15-23)14-21-16-20(22(4)5)11-7-6-8-12-20/h17,21H,6-16H2,1-5H3
InChIKeyBHBALFRZJDKVIU-UHFFFAOYSA-N
XLogP3.49
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]piperidine-1-carboxylate
CID 104857530
tert-butyl 3-[[(4-methoxy-2,2-dimethylbutyl)amino]methyl]piperidine-1-carboxylate
CID 104625113
tert-butyl 3-[(1-aminocyclohexyl)methyl]piperidine-1-carboxylate
CID 115071804
tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881772
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl 3-[(2,2,3,3-tetrafluoropropylamino)methyl]piperidine-1-carboxylate
CID 103529632
tert-butyl 3-[[[ethyl(methyl)carbamoyl]amino]methyl]piperidine-1-carboxylate
CID 71934310
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]piperidine-1-carboxylate
CID 103702169
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate (CID 113239053) is tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate is CN(C)C1(CNCC2CCCN(C(=O)OC(C)(C)C)C2)CCCCC1.
What is the InChIKey of tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate?
The InChIKey is BHBALFRZJDKVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O2/c1-19(2,3)25-18(24)23-13-9-10-17(15-23)14-21-16-20(22(4)5)11-7-6-8-12-20/h17,21H,6-16H2,1-5H3.
What are the key properties of tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate has a molecular weight of 353.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[[1-(dimethylamino)cyclohexyl]methylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 113239053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).