tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate

C18H31N3O2 — CID 107442879

IUPACtert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
SMILESCc1ccncc1CNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H31N3O2/c1-13(2)15(12-21-17(22)23-18(4,5)6)9-20-11-16-10-19-8-7-14(16)3/h7-8,10,13,15,20H,9,11-12H2,1-6H3,(H,21,22)
InChIKeyDVBBQFVCJPCWSE-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.28
Rot. Bonds7

About tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate (PubChem CID 107442879) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
PubChem CID107442879
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
SMILESCc1ccncc1CNCC(CNC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C18H31N3O2/c1-13(2)15(12-21-17(22)23-18(4,5)6)9-20-11-16-10-19-8-7-14(16)3/h7-8,10,13,15,20H,9,11-12H2,1-6H3,(H,21,22)
InChIKeyDVBBQFVCJPCWSE-UHFFFAOYSA-N
XLogP3.28
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-[(4-methyl-3-pyridinyl)methylamino]butan-2-yl]carbamate
CID 107247056
tert-butyl N-[2-methyl-2-[(4-methyl-3-pyridinyl)methylamino]propyl]carbamate
CID 107249231
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
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-[[(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
tert-butyl N-[3-methyl-2-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
CID 107442025
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
CID 107441111
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107442814
tert-butyl N-[2-(4-methyl-3-pyridinyl)-2-oxoethyl]carbamate
CID 165468430

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate (CID 107442879) is tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate is Cc1ccncc1CNCC(CNC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate?
The InChIKey is DVBBQFVCJPCWSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-13(2)15(12-21-17(22)23-18(4,5)6)9-20-11-16-10-19-8-7-14(16)3/h7-8,10,13,15,20H,9,11-12H2,1-6H3,(H,21,22).
What are the key properties of tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate has a molecular weight of 321.46 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate is sourced from PubChem (CID 107442879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).