tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate

C16H30N4O2 — CID 103887696

IUPACtert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
SMILESCn1cc(CNCCNC(=O)OC(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/C16H30N4O2/c1-15(2,3)13-12(11-20(7)19-13)10-17-8-9-18-14(21)22-16(4,5)6/h11,17H,8-10H2,1-7H3,(H,18,21)
InChIKeySLUJHBLQDZQBSC-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate (PubChem CID 103887696) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
PubChem CID103887696
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate
SMILESCn1cc(CNCCNC(=O)OC(C)(C)C)c(C(C)(C)C)n1
InChIInChI=1S/C16H30N4O2/c1-15(2,3)13-12(11-20(7)19-13)10-17-8-9-18-14(21)22-16(4,5)6/h11,17H,8-10H2,1-7H3,(H,18,21)
InChIKeySLUJHBLQDZQBSC-UHFFFAOYSA-N
XLogP2.33
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-N-propylacetamide
CID 83082371
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]propan-1-ol
CID 83082881
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethoxyethanamine
CID 83083257
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-ethylsulfonylethanamine
CID 103887705
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 83082202
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 113346290
tert-butyl N-[(E)-4-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107253311
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
tert-butyl N-[2-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]ethyl]carbamate
CID 107241305
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168
tert-butyl N-[2-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylpropyl]carbamate
CID 103851547
3-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 83092687

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate (CID 103887696) is tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate is Cn1cc(CNCCNC(=O)OC(C)(C)C)c(C(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate?
The InChIKey is SLUJHBLQDZQBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-15(2,3)13-12(11-20(7)19-13)10-17-8-9-18-14(21)22-16(4,5)6/h11,17H,8-10H2,1-7H3,(H,18,21).
What are the key properties of tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-tert-butyl-1-methylpyrazol-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103887696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).