tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate

C18H25N3O2 — CID 102970592

IUPACtert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCc1cc(C)cc(-c2cnc(CCNC(=O)OC(C)(C)C)[nH]2)c1
InChIInChI=1S/C18H25N3O2/c1-12-8-13(2)10-14(9-12)15-11-20-16(21-15)6-7-19-17(22)23-18(3,4)5/h8-11H,6-7H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyVDZQSNNLWKKAIA-UHFFFAOYSA-N
MW315.42 g/mol
LogP3.76
Rot. Bonds4

About tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 102970592) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID102970592
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Nametert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
SMILESCc1cc(C)cc(-c2cnc(CCNC(=O)OC(C)(C)C)[nH]2)c1
InChIInChI=1S/C18H25N3O2/c1-12-8-13(2)10-14(9-12)15-11-20-16(21-15)6-7-19-17(22)23-18(3,4)5/h8-11H,6-7H2,1-5H3,(H,19,22)(H,20,21)
InChIKeyVDZQSNNLWKKAIA-UHFFFAOYSA-N
XLogP3.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-[2-(2-butyl-1H-imidazol-5-yl)ethyl]carbamate
CID 22414662
[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-imidazol-5-yl]phenyl]carbamic acid
CID 141211064
tert-butyl N-[2-[2-(trifluoromethyl)-1H-imidazol-5-yl]ethyl]carbamate
CID 546504
tert-butyl N-[[5-(4-methylsulfanylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 102970557
tert-butyl N-[2-(4,5-dimethyl-1H-imidazol-2-yl)ethyl]carbamate
CID 102970151
benzyl N-[2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10270952
2-[5-[4-(4-methylsulfanylphenyl)phenyl]-1H-imidazol-2-yl]ethylcarbamic acid
CID 68886449
3-methoxy-2,2-dimethyl-N-[2-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamide
CID 136560243
tert-butyl N-[3-[[N-ethyl-N'-[(5-phenyl-1H-imidazol-2-yl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886899
2-(3,5-dimethylphenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1H-indole-5-carboxylic acid
CID 22120674

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate (CID 102970592) is tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate is Cc1cc(C)cc(-c2cnc(CCNC(=O)OC(C)(C)C)[nH]2)c1.
What is the InChIKey of tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is VDZQSNNLWKKAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-12-8-13(2)10-14(9-12)15-11-20-16(21-15)6-7-19-17(22)23-18(3,4)5/h8-11H,6-7H2,1-5H3,(H,19,22)(H,20,21).
What are the key properties of tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate?
tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 315.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-(3,5-dimethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 102970592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).