tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate

C16H28N4O3 — CID 107249498

IUPACtert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESCCn1cncc1CNCC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-5-19-12-18-9-13(19)8-17-10-14-11-22-7-6-20(14)15(21)23-16(2,3)4/h9,12,14,17H,5-8,10-11H2,1-4H3
InChIKeySKHPWGAJNJXODG-UHFFFAOYSA-N
MW324.43 g/mol
LogP1.63
Rot. Bonds5

About tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate

tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate (PubChem CID 107249498) has the molecular formula C16H28N4O3 and a molecular weight of 324.43 g/mol. Its IUPAC name is tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
PubChem CID107249498
Molecular FormulaC16H28N4O3
Molecular Weight324.43 g/mol
Exact Mass324.22
IUPAC Nametert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate
SMILESCCn1cncc1CNCC1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N4O3/c1-5-19-12-18-9-13(19)8-17-10-14-11-22-7-6-20(14)15(21)23-16(2,3)4/h9,12,14,17H,5-8,10-11H2,1-4H3
InChIKeySKHPWGAJNJXODG-UHFFFAOYSA-N
XLogP1.63
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(morpholin-4-ylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467065
N-cyclopropyl-3-(morpholin-4-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
CID 97467066
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
N-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N-methyl-2-morpholin-4-ylethanamine
CID 91776525
N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-morpholin-4-ylacetamide
CID 91777875
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
(2S)-N-[(3-ethylimidazol-4-yl)methyl]-N-methyl-2-morpholin-4-ylpropan-1-amine
CID 124753447
(2S)-N-[(1-ethylimidazol-4-yl)methyl]-3-methoxybutan-2-amine
CID 138020874
tert-butyl N-[(3S)-1-[2-(3-methylimidazol-4-yl)ethyl]piperidin-3-yl]carbamate
CID 164642124
tert-butyl 3-amino-5H,6H,7H,8H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 129972532

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate (CID 107249498) is tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate is CCn1cncc1CNCC1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate?
The InChIKey is SKHPWGAJNJXODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3/c1-5-19-12-18-9-13(19)8-17-10-14-11-22-7-6-20(14)15(21)23-16(2,3)4/h9,12,14,17H,5-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate?
tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate has a molecular weight of 324.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3-ethylimidazol-4-yl)methylamino]methyl]morpholine-4-carboxylate is sourced from PubChem (CID 107249498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).