tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate

C19H30N2O2 — CID 139989102

IUPACtert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
SMILESCN(C)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)5/h6-9,16H,10-14H2,1-5H3
InChIKeyVUICIGOWNHMQGL-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 139989102) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
PubChem CID139989102
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
SMILESCN(C)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)5/h6-9,16H,10-14H2,1-5H3
InChIKeyVUICIGOWNHMQGL-UHFFFAOYSA-N
XLogP3.94
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[4-[methyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate;N-methyl-N-[4-(piperidin-4-ylmethyl)phenyl]methanesulfonamide;hydrochloride
CID 161236595
tert-butyl 4-[[4-[2-hydroxyethyl(methylsulfonyl)amino]phenyl]methyl]piperidine-1-carboxylate
CID 139989136
tert-butyl 4-[[4-(methylcarbamoylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989028
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 3-[4-(dimethylamino)phenyl]pyrrolidine-1-carboxylate
CID 151030118
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate (CID 139989102) is tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate is CN(C)c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is VUICIGOWNHMQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-12-10-16(11-13-21)14-15-6-8-17(9-7-15)20(4)5/h6-9,16H,10-14H2,1-5H3.
What are the key properties of tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 139989102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).