1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H37IN4O — CID 111033501

IUPAC1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(CN2CCOCC2)cc1.I
InChIInChI=1S/C21H36N4O.HI/c1-17(2)5-4-6-18(3)24-21(22)23-15-19-7-9-20(10-8-19)16-25-11-13-26-14-12-25;/h7-10,17-18H,4-6,11-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyFBXMYMRXORTMGH-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.76
Rot. Bonds9

About 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111033501) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111033501
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCCC(C)N/C(N)=N/Cc1ccc(CN2CCOCC2)cc1.I
InChIInChI=1S/C21H36N4O.HI/c1-17(2)5-4-6-18(3)24-21(22)23-15-19-7-9-20(10-8-19)16-25-11-13-26-14-12-25;/h7-10,17-18H,4-6,11-16H2,1-3H3,(H3,22,23,24);1H
InChIKeyFBXMYMRXORTMGH-UHFFFAOYSA-N
XLogP3.76
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-(6-methylheptan-2-yl)-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111802199
2-[(4-methoxyphenyl)methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111024362
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111033514
1-(6-methylheptan-2-yl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045053
1-(6-methylheptan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111072449
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111824025
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
2-[(4-morpholin-4-ylphenyl)methyl]-1-propan-2-ylguanidine
CID 111063094
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111033501) is 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CC(C)CCCC(C)N/C(N)=N/Cc1ccc(CN2CCOCC2)cc1.I.
What is the InChIKey of 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FBXMYMRXORTMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-17(2)5-4-6-18(3)24-21(22)23-15-19-7-9-20(10-8-19)16-25-11-13-26-14-12-25;/h7-10,17-18H,4-6,11-16H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111033501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).