tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate

C18H31N3O2 — CID 107441867

IUPACtert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
SMILESCC(C)C(CNCCc1ccncc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14(2)16(13-21-17(22)23-18(3,4)5)12-20-11-8-15-6-9-19-10-7-15/h6-7,9-10,14,16,20H,8,11-13H2,1-5H3,(H,21,22)
InChIKeyPHOITWNHNSSCOW-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate

tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate (PubChem CID 107441867) has the molecular formula C18H31N3O2 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
PubChem CID107441867
Molecular FormulaC18H31N3O2
Molecular Weight321.46 g/mol
Exact Mass321.24
IUPAC Nametert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
SMILESCC(C)C(CNCCc1ccncc1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-14(2)16(13-21-17(22)23-18(3,4)5)12-20-11-8-15-6-9-19-10-7-15/h6-7,9-10,14,16,20H,8,11-13H2,1-5H3,(H,21,22)
InChIKeyPHOITWNHNSSCOW-UHFFFAOYSA-N
XLogP3.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107442814
tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
CID 107442879
tert-butyl N-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
CID 107442304
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
tert-butyl N-[2-(pyridin-4-ylmethylamino)propyl]carbamate
CID 103387526
tert-butyl N-[3-methyl-2-[(4-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[3-methyl-2-[(pyridazin-3-ylmethylamino)methyl]butyl]carbamate
CID 107442905
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
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-[[(1-methylpyrazol-4-yl)methylamino]methyl]butyl]carbamate
CID 107442025
ethyl 3-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442125

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate (CID 107441867) is tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate is CC(C)C(CNCCc1ccncc1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate?
The InChIKey is PHOITWNHNSSCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-14(2)16(13-21-17(22)23-18(3,4)5)12-20-11-8-15-6-9-19-10-7-15/h6-7,9-10,14,16,20H,8,11-13H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate?
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate has a molecular weight of 321.46 g/mol, XLogP of 3.01, 8 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-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate is sourced from PubChem (CID 107441867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).