methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate

C10H13N3O2 — CID 15065563

IUPACmethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
SMILESCOC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C10H13N3O2/c1-12(10(14)15-2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3
InChIKeyONDHLXZLOKXNND-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.58
Rot. Bonds2

About methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate

methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate (PubChem CID 15065563) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
PubChem CID15065563
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Namemethyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate
SMILESCOC(=O)N(C)CC#CCn1ccnc1
InChIInChI=1S/C10H13N3O2/c1-12(10(14)15-2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3
InChIKeyONDHLXZLOKXNND-UHFFFAOYSA-N
XLogP0.58
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-4-imidazol-1-ylbut-2-yn-1-amine
CID 19902305
ethane;2-imidazol-1-yl-N,N-dimethylacetamide
CID 171641946
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
1-[4-(3-imidazol-1-ylprop-1-ynyl)phenyl]ethanone
CID 122242368
1-(2-methoxyethyl)imidazole
CID 14366840
1-(2-imidazol-1-ylethyl)-3-[(2S)-2-methoxy-2-thiophen-2-ylethyl]-1-methylurea
CID 126433948
N-(2-imidazol-1-ylethyl)-2-methoxyacetamide
CID 60724975
3-[3-imidazol-1-ylpropyl(methyl)amino]propanoic acid
CID 61492835
methyl 2-ethyl-4-imidazol-1-ylbut-2-enoate
CID 77101269
methyl 2-[(1-imidazol-1-yl-3,3-dimethylbutan-2-yl)amino]propanoate
CID 66173138
ethane;1-(methoxymethyl)imidazole
CID 91425375
2-(3-imidazol-1-ylprop-1-ynyl)-4-methoxypyrimidine
CID 122242291

Frequently Asked Questions

What is the IUPAC name of methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The IUPAC name of methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate (CID 15065563) is methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate.
What is the SMILES notation for methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The canonical SMILES for methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate is COC(=O)N(C)CC#CCn1ccnc1.
What is the InChIKey of methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
The InChIKey is ONDHLXZLOKXNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-12(10(14)15-2)6-3-4-7-13-8-5-11-9-13/h5,8-9H,6-7H2,1-2H3.
What are the key properties of methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate?
methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate has a molecular weight of 207.23 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(4-imidazol-1-ylbut-2-ynyl)-N-methylcarbamate is sourced from PubChem (CID 15065563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).