2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

C19H31N3O — CID 111979977

IUPAC2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1(C)COC1
InChIInChI=1S/C19H31N3O/c1-15(2)17-9-7-16(8-10-17)6-5-11-21-18(20-4)22-12-19(3)13-23-14-19/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyMCJVDKMIBSTCBK-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.94
Rot. Bonds7

About 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine

2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (PubChem CID 111979977) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
PubChem CID111979977
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
SMILESC/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1(C)COC1
InChIInChI=1S/C19H31N3O/c1-15(2)17-9-7-16(8-10-17)6-5-11-21-18(20-4)22-12-19(3)13-23-14-19/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22)
InChIKeyMCJVDKMIBSTCBK-UHFFFAOYSA-N
XLogP2.94
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549261
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549251
1-(2-ethoxyethyl)-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549448
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine
CID 111549267
2,2-dimethyl-N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111549148
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(2-methylpropyl)guanidine
CID 111828269
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111832472
1-[2-(4-chlorophenyl)sulfanylethyl]-2-methyl-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111831503
N-[2-[[N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111549210
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111792990
N'-methyl-N-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine-1-carboximidamide
CID 111424494

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine (CID 111979977) is 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is C/N=C(/NCCCc1ccc(C(C)C)cc1)NCC1(C)COC1.
What is the InChIKey of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
The InChIKey is MCJVDKMIBSTCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-15(2)17-9-7-16(8-10-17)6-5-11-21-18(20-4)22-12-19(3)13-23-14-19/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine?
2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine has a molecular weight of 317.48 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methyloxetan-3-yl)methyl]-3-[3-(4-propan-2-ylphenyl)propyl]guanidine is sourced from PubChem (CID 111979977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).