1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine

C9H19N3O — CID 118490025

IUPAC1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine
SMILESC/C=C/N=C(\N(C)CC)N(C)CO
InChIInChI=1S/C9H19N3O/c1-5-7-10-9(11(3)6-2)12(4)8-13/h5,7,13H,6,8H2,1-4H3/b7-5+,10-9+
InChIKeyAWYDNMVKAZDHKA-GLVZAGOZSA-N
MW185.27 g/mol
LogP0.71
Rot. Bonds3

About 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine

1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine (PubChem CID 118490025) has the molecular formula C9H19N3O and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine
PubChem CID118490025
Molecular FormulaC9H19N3O
Molecular Weight185.27 g/mol
Exact Mass185.15
IUPAC Name1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine
SMILESC/C=C/N=C(\N(C)CC)N(C)CO
InChIInChI=1S/C9H19N3O/c1-5-7-10-9(11(3)6-2)12(4)8-13/h5,7,13H,6,8H2,1-4H3/b7-5+,10-9+
InChIKeyAWYDNMVKAZDHKA-GLVZAGOZSA-N
XLogP0.71
TPSA39.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-N'-[(Z)-prop-1-enyl]propanimidamide
CID 170048230
2,2-dimethyl-N-[(Z)-prop-1-enyl]pentan-3-imine
CID 155014494
N-[(Z)-prop-1-enyl]butan-2-imine
CID 11126202
methyl N-[(E)-prop-1-enyl]ethanimidate
CID 142215629
(Z)-N-ethyl-N-methylbut-2-enamide
CID 90437080
(E)-N-ethyl-N-methylbut-2-enamide
CID 88882032
N,N-dimethylethanamine;N-[(Z)-prop-1-enyl]methanimine
CID 143693608
(Z)-N-[(E)-prop-1-enyl]pent-3-en-2-imine
CID 143911032
2-(dimethylamino)-N'-ethenyl-N-ethyl-N-methylethanimidamide
CID 169107281
1-ethyl-1,2-dimethylguanidine
CID 21191499
1-ethyl-1,2,3-trimethyl-3-(N,N,N'-trimethylcarbamimidoyl)guanidine;methane;N,N,N'-trimethylethanimidamide
CID 161359826
1-ethyl-1,2-dimethylguanidine;methane
CID 158668223

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine?
The IUPAC name of 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine (CID 118490025) is 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine?
The canonical SMILES for 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine is C/C=C/N=C(\N(C)CC)N(C)CO.
What is the InChIKey of 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine?
The InChIKey is AWYDNMVKAZDHKA-GLVZAGOZSA-N. The full InChI is InChI=1S/C9H19N3O/c1-5-7-10-9(11(3)6-2)12(4)8-13/h5,7,13H,6,8H2,1-4H3/b7-5+,10-9+.
What are the key properties of 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine?
1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(hydroxymethyl)-1,3-dimethyl-2-[(E)-prop-1-enyl]guanidine is sourced from PubChem (CID 118490025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).