1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

C22H31IN4O — CID 111063065

IUPAC1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-17(2)19-6-8-20(9-7-19)25-22(23)24-16-18-4-10-21(11-5-18)26-12-14-27-15-13-26;/h4-11,17H,3,12-16H2,1-2H3,(H3,23,24,25);1H
InChIKeyCVNIOTVDNGKOBB-UHFFFAOYSA-N
MW494.42 g/mol
LogP4.58
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide

1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111063065) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111063065
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCC(C)c1ccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)cc1.I
InChIInChI=1S/C22H30N4O.HI/c1-3-17(2)19-6-8-20(9-7-19)25-22(23)24-16-18-4-10-21(11-5-18)26-12-14-27-15-13-26;/h4-11,17H,3,12-16H2,1-2H3,(H3,23,24,25);1H
InChIKeyCVNIOTVDNGKOBB-UHFFFAOYSA-N
XLogP4.58
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
1-(4-butan-2-ylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111063303
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488
1-(4-butan-2-ylphenyl)-2-ethylguanidine
CID 111023947
1-(4-butan-2-ylphenyl)-2-[[4-(dimethylamino)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111809277
2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
CID 11757705
1-(4-butan-2-ylphenyl)-2-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111072754
1-(4-butan-2-ylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048998

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide (CID 111063065) is 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is CCC(C)c1ccc(N/C(N)=N/Cc2ccc(N3CCOCC3)cc2)cc1.I.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CVNIOTVDNGKOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-3-17(2)19-6-8-20(9-7-19)25-22(23)24-16-18-4-10-21(11-5-18)26-12-14-27-15-13-26;/h4-11,17H,3,12-16H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide?
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111063065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).