tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate

C20H31ClN2O2 — CID 114280549

IUPACtert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(CNCc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN2O2/c1-5-20(15-22-14-16-7-6-8-17(21)13-16)9-11-23(12-10-20)18(24)25-19(2,3)4/h6-8,13,22H,5,9-12,14-15H2,1-4H3
InChIKeyJBTAINGNUZQZQJ-UHFFFAOYSA-N
MW366.93 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate

tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate (PubChem CID 114280549) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
PubChem CID114280549
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Nametert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate
SMILESCCC1(CNCc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H31ClN2O2/c1-5-20(15-22-14-16-7-6-8-17(21)13-16)9-11-23(12-10-20)18(24)25-19(2,3)4/h6-8,13,22H,5,9-12,14-15H2,1-4H3
InChIKeyJBTAINGNUZQZQJ-UHFFFAOYSA-N
XLogP4.86
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-amino-4-[(3-chlorophenyl)methyl]piperidine-1-carboxylate
CID 86276713
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
tert-butyl 3-[(3-chlorophenyl)methyl]-3-hydroxypyrrolidine-1-carboxylate
CID 71757706
3-[[[1-[(3-chlorophenyl)methyl]cyclopropyl]methylamino]methyl]benzoic acid
CID 122035324
tert-butyl 4-[N'-[(3-chlorophenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111024238
tert-butyl 2-(3-chlorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882874
tert-butyl 4-[(3-hydroxyphenyl)methylamino]-4-methylpiperidine-1-carboxylate
CID 104956392
tert-butyl 4-[(3-chlorophenyl)methylsulfanylamino]piperidine-1-carboxylate
CID 146340530
N-tert-butyl-2-[(3-chlorophenyl)methylamino]acetamide
CID 55024120
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
tert-butyl 4-(aminomethyl)-4-[(3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 86277812
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate (CID 114280549) is tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate is CCC1(CNCc2cccc(Cl)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate?
The InChIKey is JBTAINGNUZQZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2/c1-5-20(15-22-14-16-7-6-8-17(21)13-16)9-11-23(12-10-20)18(24)25-19(2,3)4/h6-8,13,22H,5,9-12,14-15H2,1-4H3.
What are the key properties of tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate?
tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate has a molecular weight of 366.93 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-chlorophenyl)methylamino]methyl]-4-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 114280549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).