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

C16H30N4O2 — CID 107442025

IUPACtert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCc1cnn(C)c1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)14(10-18-15(21)22-16(3,4)5)9-17-7-13-8-19-20(6)11-13/h8,11-12,14,17H,7,9-10H2,1-6H3,(H,18,21)
InChIKeyXLTMXOHIUBQTFO-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.31
Rot. Bonds7

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

tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate (PubChem CID 107442025) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
PubChem CID107442025
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
SMILESCC(C)C(CNCc1cnn(C)c1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)14(10-18-15(21)22-16(3,4)5)9-17-7-13-8-19-20(6)11-13/h8,11-12,14,17H,7,9-10H2,1-6H3,(H,18,21)
InChIKeyXLTMXOHIUBQTFO-UHFFFAOYSA-N
XLogP2.31
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S)-4-methyl-1-[(1-methylpyrazol-4-yl)methylamino]-1-oxopentan-2-yl]carbamate
CID 169192537
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245917
tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442018
tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
CID 107442879
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[3-methyl-2-[[(3-methyl-1,2-oxazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442106
tert-butyl N-[3-methyl-2-[(pyridazin-3-ylmethylamino)methyl]butyl]carbamate
CID 107442905
2-methyl-3-[(1-methylpyrazol-4-yl)methylamino]propanoic acid
CID 61350630
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[(2S)-2-cyclopropyl-2-[(1-methylpyrazol-4-yl)methylamino]propyl]carbamate
CID 124509244
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[2-[(1-propylpyrazol-4-yl)methylamino]ethyl]carbamate
CID 103740168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate (CID 107442025) is tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate is CC(C)C(CNCc1cnn(C)c1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate?
The InChIKey is XLTMXOHIUBQTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-12(2)14(10-18-15(21)22-16(3,4)5)9-17-7-13-8-19-20(6)11-13/h8,11-12,14,17H,7,9-10H2,1-6H3,(H,18,21).
What are the key properties of tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).