prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate

C11H21N3O2 — CID 21442393

IUPACprop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate
SMILESC=CCO/C(N)=N\C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H21N3O2/c1-6-7-16-10(12)13-11(15)14(8(2)3)9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,12,13,15)
InChIKeyVMYZKMBOKOYXHO-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.74
Rot. Bonds4

About prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate

prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate (PubChem CID 21442393) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate.

Molecular Properties

Compound Nameprop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate
PubChem CID21442393
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Nameprop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate
SMILESC=CCO/C(N)=N\C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C11H21N3O2/c1-6-7-16-10(12)13-11(15)14(8(2)3)9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,12,13,15)
InChIKeyVMYZKMBOKOYXHO-UHFFFAOYSA-N
XLogP1.74
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-aminopropanoate
CID 91515395
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
ethane;propane;prop-2-enyl 2-methylpropanoate
CID 158123161
prop-2-enyl (2S)-3-methyl-2-nitrosobutanoate
CID 166857606
prop-2-enyl N-(N'-propan-2-ylcarbamimidoyl)carbamate
CID 154984724
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]azanium chloride
CID 10877479
prop-2-enyl 2-methylpent-4-enoate
CID 59817388
CID 58877383
CID 58877383
prop-2-enyl 3-hydroxybutanoate
CID 14360290
prop-2-enyl (2S)-3-amino-2-methylpropanoate
CID 59815575
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate?
The IUPAC name of prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate (CID 21442393) is prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate.
What is the SMILES notation for prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate?
The canonical SMILES for prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate is C=CCO/C(N)=N\C(=O)N(C(C)C)C(C)C.
What is the InChIKey of prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate?
The InChIKey is VMYZKMBOKOYXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-6-7-16-10(12)13-11(15)14(8(2)3)9(4)5/h6,8-9H,1,7H2,2-5H3,(H2,12,13,15).
What are the key properties of prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate?
prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate has a molecular weight of 227.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N'-[di(propan-2-yl)carbamoyl]carbamimidate is sourced from PubChem (CID 21442393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).