tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate

C17H23N5O3 — CID 56827057

IUPACtert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)NCCn2ccnc2)cc1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)21-14-6-4-13(5-7-14)20-15(23)19-9-11-22-10-8-18-12-22/h4-8,10,12H,9,11H2,1-3H3,(H,21,24)(H2,19,20,23)
InChIKeyGPCKIACOFRZBSY-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate

tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate (PubChem CID 56827057) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
PubChem CID56827057
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Nametert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)NCCn2ccnc2)cc1
InChIInChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)21-14-6-4-13(5-7-14)20-15(23)19-9-11-22-10-8-18-12-22/h4-8,10,12H,9,11H2,1-3H3,(H,21,24)(H2,19,20,23)
InChIKeyGPCKIACOFRZBSY-UHFFFAOYSA-N
XLogP3.05
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[2-(3-imidazol-1-ylpropylamino)-2-oxoethyl]phenyl]carbamate
CID 39977884
1-[4-(1-hydroxyethyl)phenyl]-3-(2-imidazol-1-ylethyl)urea
CID 61461408
1-(2-imidazol-1-ylethyl)-3-methylurea
CID 58988197
2-hydroxy-5-(2-imidazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461800
methyl N-[4-[[(2S)-1-imidazol-1-ylpropan-2-yl]carbamoylamino]phenyl]carbamate
CID 95574102
tert-butyl N-[2-ethyl-2-(3-imidazol-1-ylpropylcarbamoylamino)butyl]carbamate
CID 71848258
2-hydroxy-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 103429654
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
1-(2-imidazol-1-ylethyl)-3-phenylthiourea
CID 115570770

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate (CID 56827057) is tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)NCCn2ccnc2)cc1.
What is the InChIKey of tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate?
The InChIKey is GPCKIACOFRZBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-17(2,3)25-16(24)21-14-6-4-13(5-7-14)20-15(23)19-9-11-22-10-8-18-12-22/h4-8,10,12H,9,11H2,1-3H3,(H,21,24)(H2,19,20,23).
What are the key properties of tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate?
tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate has a molecular weight of 345.40 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-imidazol-1-ylethylcarbamoylamino)phenyl]carbamate is sourced from PubChem (CID 56827057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).