tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate

C17H24N4O2 — CID 71971825

IUPACtert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCNCc2ncc[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-14-6-4-13(5-7-14)8-9-18-12-15-19-10-11-20-15/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWICBALDHTURVGF-UHFFFAOYSA-N
MW316.41 g/mol
LogP3.09
Rot. Bonds6

About tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate

tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate (PubChem CID 71971825) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
PubChem CID71971825
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCNCc2ncc[nH]2)cc1
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-14-6-4-13(5-7-14)8-9-18-12-15-19-10-11-20-15/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyWICBALDHTURVGF-UHFFFAOYSA-N
XLogP3.09
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.09
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-(1H-imidazol-2-ylmethylamino)phenyl]carbamate
CID 107239900
tert-butyl N-[4-[2-(4-fluorophenyl)ethylamino]phenyl]carbamate
CID 112983477
tert-butyl N-[2-[[2-(1H-imidazol-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
CID 107442814
N-(1H-imidazol-2-ylmethyl)-2-(4-nitrophenyl)ethanamine
CID 54976082
tert-butyl N-[4-[(1H-pyrrol-2-ylmethylamino)methyl]phenyl]carbamate
CID 107239519
3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
methyl 2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]ethylamino]propanoate
CID 103748116
tert-butyl N-[4-[2-(1,1-difluoropropan-2-ylamino)ethyl]phenyl]carbamate
CID 107248690
tert-butyl N-[2-[4-(pyridin-2-ylmethylamino)phenyl]ethyl]carbamate
CID 173054324
2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
CID 114285376
tert-butyl N-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]carbamate
CID 9268246

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate (CID 71971825) is tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCNCc2ncc[nH]2)cc1.
What is the InChIKey of tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate?
The InChIKey is WICBALDHTURVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-14-6-4-13(5-7-14)8-9-18-12-15-19-10-11-20-15/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate?
tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate has a molecular weight of 316.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-(1H-imidazol-2-ylmethylamino)ethyl]phenyl]carbamate is sourced from PubChem (CID 71971825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).