2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine

C19H30N4O — CID 111826452

IUPAC2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C19H30N4O/c1-4-12-21-18(20-3)22-15-19(10-13-24-14-11-19)23-16(2)17-8-6-5-7-9-17/h4-9,16,23H,1,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyKJDRYUGHTHHTTK-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.24
Rot. Bonds7

About 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine

2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine (PubChem CID 111826452) has the molecular formula C19H30N4O and a molecular weight of 330.48 g/mol. Its IUPAC name is 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
PubChem CID111826452
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Name2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1
InChIInChI=1S/C19H30N4O/c1-4-12-21-18(20-3)22-15-19(10-13-24-14-11-19)23-16(2)17-8-6-5-7-9-17/h4-9,16,23H,1,10-15H2,2-3H3,(H2,20,21,22)
InChIKeyKJDRYUGHTHHTTK-UHFFFAOYSA-N
XLogP2.24
TPSA57.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-methyl-1-[[1-(1-phenylethylamino)cyclopentyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111779427
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829133
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831250
1-(3-butoxypropyl)-2-methyl-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111829358
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111832500
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980033
1-(3-methoxypropyl)-2-methyl-3-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine
CID 111779331
4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111829820

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The IUPAC name of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine (CID 111826452) is 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine.
What is the SMILES notation for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The canonical SMILES for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCC1(NC(C)c2ccccc2)CCOCC1.
What is the InChIKey of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
The InChIKey is KJDRYUGHTHHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/c1-4-12-21-18(20-3)22-15-19(10-13-24-14-11-19)23-16(2)17-8-6-5-7-9-17/h4-9,16,23H,1,10-15H2,2-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine?
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine has a molecular weight of 330.48 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine is sourced from PubChem (CID 111826452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).