1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

C19H31IN4O — CID 111812851

IUPAC1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC1(NC(C)c2ccccc2)CCOCC1.I
InChIInChI=1S/C19H30N4O.HI/c1-15(2)13-21-18(20)22-14-19(9-11-24-12-10-19)23-16(3)17-7-5-4-6-8-17;/h4-8,16,23H,1,9-14H2,2-3H3,(H3,20,21,22);1H
InChIKeyCTKLNGJPMWEYLZ-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.98
Rot. Bonds7

About 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide

1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111812851) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111812851
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESC=C(C)CN/C(N)=N/CC1(NC(C)c2ccccc2)CCOCC1.I
InChIInChI=1S/C19H30N4O.HI/c1-15(2)13-21-18(20)22-14-19(9-11-24-12-10-19)23-16(3)17-7-5-4-6-8-17;/h4-8,16,23H,1,9-14H2,2-3H3,(H3,20,21,22);1H
InChIKeyCTKLNGJPMWEYLZ-UHFFFAOYSA-N
XLogP2.98
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.98
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-N-[(1S)-1-phenylethyl]oxan-4-amine
CID 95241594
2-[2-methyl-2-(1-phenylethylamino)propyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111803964
ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812822
1-ethyl-3-(2-methoxyethyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111825925
2-[(4-methyloxan-4-yl)methyl]-1-(2-methylprop-2-enyl)guanidine
CID 119152246
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111812835
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111097301
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111081333
2-(3-methyl-2-phenylbutyl)-1-(2-methylprop-2-enyl)guanidine
CID 136921150
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
1,1,3,3-tetramethyl-2-[[1-(1-phenylethylamino)cyclopentyl]methyl]guanidine;hydroiodide
CID 111808861

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111812851) is 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is C=C(C)CN/C(N)=N/CC1(NC(C)c2ccccc2)CCOCC1.I.
What is the InChIKey of 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is CTKLNGJPMWEYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-15(2)13-21-18(20)22-14-19(9-11-24-12-10-19)23-16(3)17-7-5-4-6-8-17;/h4-8,16,23H,1,9-14H2,2-3H3,(H3,20,21,22);1H.
What are the key properties of 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylprop-2-enyl)-2-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111812851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).