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

C15H28N4O3 — CID 103880893

IUPACtert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCOCCN(CCNCc1cncn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-14(20)19(8-9-21-5)7-6-16-10-13-11-17-12-18(13)4/h11-12,16H,6-10H2,1-5H3
InChIKeyGFDBIXWOYJCVHG-UHFFFAOYSA-N
MW312.41 g/mol
LogP1.39
Rot. Bonds8

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

tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate (PubChem CID 103880893) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate
PubChem CID103880893
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Nametert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate
SMILESCOCCN(CCNCc1cncn1C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28N4O3/c1-15(2,3)22-14(20)19(8-9-21-5)7-6-16-10-13-11-17-12-18(13)4/h11-12,16H,6-10H2,1-5H3
InChIKeyGFDBIXWOYJCVHG-UHFFFAOYSA-N
XLogP1.39
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.39
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
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-[2-[1-(2-methoxyethyl)-5-methylimidazol-2-yl]ethyl]-3-methylbutanamide
CID 91923937
N-t-boc-histamine
CID 129862202
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
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-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate (CID 103880893) is tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate is COCCN(CCNCc1cncn1C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate?
The InChIKey is GFDBIXWOYJCVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-15(2,3)22-14(20)19(8-9-21-5)7-6-16-10-13-11-17-12-18(13)4/h11-12,16H,6-10H2,1-5H3.
What are the key properties of tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate?
tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate has a molecular weight of 312.41 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-methoxyethyl)-N-[2-[(3-methylimidazol-4-yl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103880893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).