tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate

C17H24N4O2 — CID 150029746

IUPACtert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
SMILESCn1cc(-c2ccccc2)nc1CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-18-11-10-15-19-14(12-21(15)4)13-8-6-5-7-9-13/h5-9,12,18H,10-11H2,1-4H3,(H,20,22)
InChIKeyDGZQEBZWQJANOR-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate

tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate (PubChem CID 150029746) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
PubChem CID150029746
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Nametert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate
SMILESCn1cc(-c2ccccc2)nc1CCNNC(=O)OC(C)(C)C
InChIInChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-18-11-10-15-19-14(12-21(15)4)13-8-6-5-7-9-13/h5-9,12,18H,10-11H2,1-4H3,(H,20,22)
InChIKeyDGZQEBZWQJANOR-UHFFFAOYSA-N
XLogP2.66
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 69172873
tert-butyl N-[1-(4-bromophenyl)-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate;tert-butyl N-[1-[4-(2-tert-butyl-1-methylimidazol-4-yl)phenyl]-1-hydroxy-4-phenylmethoxybutan-2-yl]carbamate
CID 157175070
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenylbutanoate
CID 70546044
tert-butyl N-[2-[4-[2-ethyl-4-(4-fluorophenyl)imidazol-1-yl]phenyl]ethyl]carbamate
CID 22291428
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate?
The IUPAC name of tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate (CID 150029746) is tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate.
What is the SMILES notation for tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate?
The canonical SMILES for tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate is Cn1cc(-c2ccccc2)nc1CCNNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate?
The InChIKey is DGZQEBZWQJANOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)20-18-11-10-15-19-14(12-21(15)4)13-8-6-5-7-9-13/h5-9,12,18H,10-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate?
tert-butyl N-[2-(1-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate has a molecular weight of 316.40 g/mol, XLogP of 2.66, 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-methyl-4-phenylimidazol-2-yl)ethylamino]carbamate is sourced from PubChem (CID 150029746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).