tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate

C13H24N4O2 — CID 103913862

IUPACtert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCNC(=O)OC(C)(C)C)c1nccn1C
InChIInChI=1S/C13H24N4O2/c1-10(11-15-8-9-17(11)5)14-6-7-16-12(18)19-13(2,3)4/h8-10,14H,6-7H2,1-5H3,(H,16,18)
InChIKeyQYJFYXMZAYAVPJ-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.60
Rot. Bonds5

About tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate

tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate (PubChem CID 103913862) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
PubChem CID103913862
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Nametert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
SMILESCC(NCCNC(=O)OC(C)(C)C)c1nccn1C
InChIInChI=1S/C13H24N4O2/c1-10(11-15-8-9-17(11)5)14-6-7-16-12(18)19-13(2,3)4/h8-10,14H,6-7H2,1-5H3,(H,16,18)
InChIKeyQYJFYXMZAYAVPJ-UHFFFAOYSA-N
XLogP1.60
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.60
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

tert-butyl N-[(4R)-4-hydroxy-4-(1-methylimidazol-2-yl)butyl]carbamate
CID 131724444
tert-butyl N-methyl-N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913871
tert-butyl N-[2-methylidene-1-(1-methylimidazol-2-yl)butyl]carbamate
CID 170646681
tert-butyl N-[3-[[(1-methylimidazol-2-yl)-phenylmethyl]amino]-3-oxopropyl]carbamate
CID 46533040
tert-butyl N-[3-[(4-methyl-3-oxopyrazin-2-yl)amino]propyl]carbamate
CID 115657447
N-(2-ethylsulfonylethyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 103913887
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
2-methyl-3-[1-(1-methylimidazol-2-yl)ethylamino]propane-1,2-diol
CID 66169614
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
CID 107241326
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
CID 110474175
tert-butyl N-[(R)-(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]carbamate
CID 95318789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate (CID 103913862) is tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate is CC(NCCNC(=O)OC(C)(C)C)c1nccn1C.
What is the InChIKey of tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate?
The InChIKey is QYJFYXMZAYAVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-10(11-15-8-9-17(11)5)14-6-7-16-12(18)19-13(2,3)4/h8-10,14H,6-7H2,1-5H3,(H,16,18).
What are the key properties of tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate has a molecular weight of 268.36 g/mol, XLogP of 1.60, 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-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate is sourced from PubChem (CID 103913862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).