1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

C21H37N5O — CID 111594001

IUPAC1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(C(C)(C)C)o1)C(C)C
InChIInChI=1S/C21H37N5O/c1-9-11-26(12-10-2)17(16(3)4)13-24-20(22-8)25-15-19-23-14-18(27-19)21(5,6)7/h9-10,14,16-17H,1-2,11-13,15H2,3-8H3,(H2,22,24,25)
InChIKeyUDAKSBUVSIQDHW-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.34
Rot. Bonds10

About 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (PubChem CID 111594001) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
PubChem CID111594001
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
SMILESC=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(C(C)(C)C)o1)C(C)C
InChIInChI=1S/C21H37N5O/c1-9-11-26(12-10-2)17(16(3)4)13-24-20(22-8)25-15-19-23-14-18(27-19)21(5,6)7/h9-10,14,16-17H,1-2,11-13,15H2,3-8H3,(H2,22,24,25)
InChIKeyUDAKSBUVSIQDHW-UHFFFAOYSA-N
XLogP3.34
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111535843
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111594732
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 111593296
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111594530
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111592497
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[7-(dimethylamino)heptyl]-2-methylguanidine
CID 111594654
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-2,3-dimethylguanidine;hydroiodide
CID 110919769
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109408120
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 119140615
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111594308
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-methoxyethoxy)ethyl]-2-methylguanidine
CID 111592647
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111593373

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine (CID 111594001) is 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is C=CCN(CC=C)C(CN/C(=N\C)NCc1ncc(C(C)(C)C)o1)C(C)C.
What is the InChIKey of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
The InChIKey is UDAKSBUVSIQDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-9-11-26(12-10-2)17(16(3)4)13-24-20(22-8)25-15-19-23-14-18(27-19)21(5,6)7/h9-10,14,16-17H,1-2,11-13,15H2,3-8H3,(H2,22,24,25).
What are the key properties of 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine?
1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine has a molecular weight of 375.56 g/mol, XLogP of 3.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis(prop-2-enyl)amino]-3-methylbutyl]-3-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111594001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).