tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate

C18H29N3O3 — CID 142621565

IUPACtert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
SMILESCOc1cc(N)ccc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3/c1-17(2,3)24-16(22)20-18(4)8-10-21(11-9-18)14-7-6-13(19)12-15(14)23-5/h6-7,12H,8-11,19H2,1-5H3,(H,20,22)
InChIKeyUSEYTHXUMYHLNM-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.16
Rot. Bonds3

About tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate (PubChem CID 142621565) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
PubChem CID142621565
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nametert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
SMILESCOc1cc(N)ccc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H29N3O3/c1-17(2,3)24-16(22)20-18(4)8-10-21(11-9-18)14-7-6-13(19)12-15(14)23-5/h6-7,12H,8-11,19H2,1-5H3,(H,20,22)
InChIKeyUSEYTHXUMYHLNM-UHFFFAOYSA-N
XLogP3.16
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl 2-[1-(4-amino-2-fluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]acetate
CID 156506108
tert-butyl N-(5-amino-1-methyl-2,3-dihydroinden-1-yl)carbamate
CID 177368501
tert-butyl N-(1,4-dimethylpiperidin-4-yl)carbamate;ethane
CID 142326878
tert-butyl 4-[[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171474596
tert-butyl 4-[[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 162754299
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805985
tert-butyl N-(1-methylcyclopropyl)carbamate;ethane
CID 144869445
tert-butyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 67240999
1-[4-(4-amino-2-methoxyphenyl)piperazin-1-yl]-2-methoxyethanone
CID 82533865
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-[1-(6-bromo-4-methyl-2-pyridinyl)-4-methylpiperidin-4-yl]carbamate
CID 175043302

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate (CID 142621565) is tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate is COc1cc(N)ccc1N1CCC(C)(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate?
The InChIKey is USEYTHXUMYHLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-17(2,3)24-16(22)20-18(4)8-10-21(11-9-18)14-7-6-13(19)12-15(14)23-5/h6-7,12H,8-11,19H2,1-5H3,(H,20,22).
What are the key properties of tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate has a molecular weight of 335.45 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 142621565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).