tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate

C16H30N4O2 — CID 107442814

IUPACtert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNCCc1ncc[nH]1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)13(11-20-15(21)22-16(3,4)5)10-17-7-6-14-18-8-9-19-14/h8-9,12-13,17H,6-7,10-11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyTWSRLFJJESRCIH-UHFFFAOYSA-N
MW310.44 g/mol
LogP2.34
Rot. Bonds8

About tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate (PubChem CID 107442814) has the molecular formula C16H30N4O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
PubChem CID107442814
Molecular FormulaC16H30N4O2
Molecular Weight310.44 g/mol
Exact Mass310.24
IUPAC Nametert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNCCc1ncc[nH]1)CNC(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O2/c1-12(2)13(11-20-15(21)22-16(3,4)5)10-17-7-6-14-18-8-9-19-14/h8-9,12-13,17H,6-7,10-11H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyTWSRLFJJESRCIH-UHFFFAOYSA-N
XLogP2.34
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 52.34
H-Bond Donors ≤ 53
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-[3-methyl-2-[[2-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]butyl]carbamate
CID 107442304
tert-butyl N-[3-methyl-2-[(2-pyridin-4-ylethylamino)methyl]butyl]carbamate
CID 107441867
tert-butyl N-[3-methyl-2-[(pyridazin-3-ylmethylamino)methyl]butyl]carbamate
CID 107442905
tert-butyl N-[2-[(2,3-dimethylbutylamino)methyl]-3-methylbutyl]carbamate
CID 107442310
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-methylpentylamino)methyl]butyl]carbamate
CID 107441983
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
CID 71971825
tert-butyl N-[2-[[(2-hydroxy-3-methylbutyl)amino]methyl]-3-methylbutyl]carbamate
CID 107442782
tert-butyl N-[3-methyl-2-[(3-methylsulfanylpropylamino)methyl]butyl]carbamate
CID 107442261
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
tert-butyl N-[3-methyl-2-[(3-sulfamoylpropylamino)methyl]butyl]carbamate
CID 107442111
tert-butyl N-[3-methyl-2-[[(4-methyl-3-pyridinyl)methylamino]methyl]butyl]carbamate
CID 107442879

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate (CID 107442814) is tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate is CC(C)C(CNCCc1ncc[nH]1)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
The InChIKey is TWSRLFJJESRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O2/c1-12(2)13(11-20-15(21)22-16(3,4)5)10-17-7-6-14-18-8-9-19-14/h8-9,12-13,17H,6-7,10-11H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate has a molecular weight of 310.44 g/mol, XLogP of 2.34, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107442814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).