tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate

C16H30N4O3 — CID 107256905

IUPACtert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCCn1cncc1CNCCN(CCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O3/c1-6-19-13-18-12-14(19)11-17-7-8-20(9-10-22-5)15(21)23-16(2,3)4/h12-13,17H,6-11H2,1-5H3
InChIKeyLBDODCJTEROBFX-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.88
Rot. Bonds9

About tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate (PubChem CID 107256905) has the molecular formula C16H30N4O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate
PubChem CID107256905
Molecular FormulaC16H30N4O3
Molecular Weight326.44 g/mol
Exact Mass326.23
IUPAC Nametert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate
SMILESCCn1cncc1CNCCN(CCOC)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30N4O3/c1-6-19-13-18-12-14(19)11-17-7-8-20(9-10-22-5)15(21)23-16(2,3)4/h12-13,17H,6-11H2,1-5H3
InChIKeyLBDODCJTEROBFX-UHFFFAOYSA-N
XLogP1.88
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1H-imidazol-4-yl)methyl]carbamate
CID 57321556
3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467065
N-isobutyl-N'-{2-[1-(2-methoxyethyl)-5-methyl-1H-imidazol-2-yl]ethyl}urea
CID 91923946
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
CID 165589107
methyl N-((1-methyl-1H-imidazol-4-yl)methyl)carbamate
CID 165859620
N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylacetamide
CID 91777875
N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-pyrrolidin-1-ylacetamide
CID 91777901
N~2~-[(dimethylamino)carbonyl]-N~1~-[(1-isobutyl-1H-imidazol-5-yl)methyl]glycinamide
CID 91783805
2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-N-{[1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}acetamide
CID 118775161
N-[(3-methylimidazol-4-yl)methyl]-3-morpholin-4-ylbutan-2-amine
CID 119123822
2-methoxy-N-{2-[1-(2-methoxyethyl)-5-methyl-1H-imidazol-2-yl]ethyl}acetamide
CID 124078785
(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
CID 138020874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate (CID 107256905) is tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate is CCn1cncc1CNCCN(CCOC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is LBDODCJTEROBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O3/c1-6-19-13-18-12-14(19)11-17-7-8-20(9-10-22-5)15(21)23-16(2,3)4/h12-13,17H,6-11H2,1-5H3.
What are the key properties of tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 326.44 g/mol, XLogP of 1.88, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-ethylimidazol-4-yl)methylamino]ethyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 107256905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).