tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate

C18H26N4O3 — CID 113415120

IUPACtert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
SMILESCc1ncc(CNc2ccc(OCCNC(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C18H26N4O3/c1-13-20-11-15(22-13)12-21-14-5-7-16(8-6-14)24-10-9-19-17(23)25-18(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyUPSJASMHNIITED-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.23
Rot. Bonds7

About tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate (PubChem CID 113415120) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
PubChem CID113415120
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Nametert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate
SMILESCc1ncc(CNc2ccc(OCCNC(=O)OC(C)(C)C)cc2)[nH]1
InChIInChI=1S/C18H26N4O3/c1-13-20-11-15(22-13)12-21-14-5-7-16(8-6-14)24-10-9-19-17(23)25-18(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H,19,23)(H,20,22)
InChIKeyUPSJASMHNIITED-UHFFFAOYSA-N
XLogP3.23
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[[(2-methyl-1H-imidazol-5-yl)methylamino]methyl]phenyl]carbamate
CID 107239619
tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
tert-butyl N-[2-[(2-methyl-1H-imidazol-5-yl)methylamino]hexyl]carbamate
CID 103753203
tert-butyl N-[3-[4-(sulfanylamino)phenoxy]propyl]carbamate
CID 23525758
tert-butyl N-[2-methyl-1-[(2-methyl-1H-imidazol-5-yl)methylamino]propan-2-yl]carbamate
CID 103740257
tert-butyl N-[2-[4-(hydroxymethyl)phenoxy]ethyl]carbamate
CID 122451762
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
tert-butyl N-[2-[4-(sulfanylmethyl)phenoxy]ethyl]carbamate
CID 122463054
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[2-[4-(3-hydroxypropyl)phenoxy]ethyl]carbamate
CID 162639917
tert-butyl N-[2-[(5-methyl-2-pyridinyl)oxy]ethyl]carbamate
CID 145199582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate (CID 113415120) is tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate is Cc1ncc(CNc2ccc(OCCNC(=O)OC(C)(C)C)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate?
The InChIKey is UPSJASMHNIITED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-13-20-11-15(22-13)12-21-14-5-7-16(8-6-14)24-10-9-19-17(23)25-18(2,3)4/h5-8,11,21H,9-10,12H2,1-4H3,(H,19,23)(H,20,22).
What are the key properties of tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate has a molecular weight of 346.43 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[(2-methyl-1H-imidazol-5-yl)methylamino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 113415120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).