methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate

C9H19N3O2 — CID 54566375

IUPACmethyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
SMILESCCCC/N=C(/NC(=O)N(C)C)OC
InChIInChI=1S/C9H19N3O2/c1-5-6-7-10-8(14-4)11-9(13)12(2)3/h5-7H2,1-4H3,(H,10,11,13)
InChIKeyZUCLEWQUBIQCRB-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.06
Rot. Bonds3

About methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate

methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate (PubChem CID 54566375) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
PubChem CID54566375
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC Namemethyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate
SMILESCCCC/N=C(/NC(=O)N(C)C)OC
InChIInChI=1S/C9H19N3O2/c1-5-6-7-10-8(14-4)11-9(13)12(2)3/h5-7H2,1-4H3,(H,10,11,13)
InChIKeyZUCLEWQUBIQCRB-UHFFFAOYSA-N
XLogP1.06
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl N-[bis(butylsulfanyl)carbamoyl]-N'-ethylcarbamimidate
CID 88815737
propan-2-yl N-[bis(butylsulfanyl)carbamoyl]-N'-butylcarbamimidate
CID 88816144
butyl N-(dimethylcarbamoyl)carbamimidothioate
CID 173453179
1,1,3,3-tetramethyl-2-octadecylguanidine
CID 153446328
2-decyl-1,1,3,3-tetramethylguanidine
CID 13127985
(N'-butylcarbamimidoyl)urea
CID 10975769
methyl 7-[bis(dimethylamino)methylideneamino]heptanoate;hydroiodide
CID 111040562
tributyl-(N'-butyl-N,N-dimethylcarbamimidoyl)azanium
CID 163212745
2-butyl-1,1-dimethylguanidine;hydroiodide
CID 130748355
methyl N-(butylsulfanylcarbamoyl)-N'-(dimethylcarbamoyl)carbamimidate
CID 173453378
carbonic acid;N,N-dimethyl-N'-octylethanimidamide
CID 173151477
carbonic acid;N'-hexyl-N,N-dimethylethanimidamide
CID 173151515

Frequently Asked Questions

What is the IUPAC name of methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate?
The IUPAC name of methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate (CID 54566375) is methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate is CCCC/N=C(/NC(=O)N(C)C)OC.
What is the InChIKey of methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate?
The InChIKey is ZUCLEWQUBIQCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O2/c1-5-6-7-10-8(14-4)11-9(13)12(2)3/h5-7H2,1-4H3,(H,10,11,13).
What are the key properties of methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate?
methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate has a molecular weight of 201.27 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-butyl-N-(dimethylcarbamoyl)carbamimidate is sourced from PubChem (CID 54566375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).