tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate

C13H22N4O3 — CID 10588966

IUPACtert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-7-5-11(18)15-6-4-10-8-14-9-17-10/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyBPYPYTTXWXJQJR-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.98
Rot. Bonds6

About tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate

tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate (PubChem CID 10588966) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
PubChem CID10588966
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nametert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCCc1cnc[nH]1
InChIInChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-7-5-11(18)15-6-4-10-8-14-9-17-10/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19)
InChIKeyBPYPYTTXWXJQJR-UHFFFAOYSA-N
XLogP0.98
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[2-(1H-imidazol-5-yl)ethyl]-4-methylpentanamide
CID 65232151
tert-butyl (2R)-3-(1H-imidazol-5-yl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]propanoate
CID 101482073
3-amino-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 2574
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
4-[2-(1H-imidazol-5-yl)ethylamino]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
CID 65232349
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 107910201
4-(2,5-dimethylpyrrol-1-yl)-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 110205924
6-amino-N-[2-(1H-imidazol-5-yl)ethyl]hexanamide
CID 19065170
1-ethyl-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 65231782
3-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 65231716
(2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3,3-dimethylbutanamide
CID 65232379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate (CID 10588966) is tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCCc1cnc[nH]1.
What is the InChIKey of tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate?
The InChIKey is BPYPYTTXWXJQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,3)20-12(19)16-7-5-11(18)15-6-4-10-8-14-9-17-10/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,18)(H,16,19).
What are the key properties of tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate has a molecular weight of 282.34 g/mol, XLogP of 0.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 10588966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).