1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C17H28ClIN4O — CID 111054726

IUPAC1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(c1ccccc1Cl)N1CCOCC1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-17(2,3)21-16(19)20-12-15(22-8-10-23-11-9-22)13-6-4-5-7-14(13)18;/h4-7,15H,8-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyVCDHEVBOTCCKEQ-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.03
Rot. Bonds4

About 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111054726) has the molecular formula C17H28ClIN4O and a molecular weight of 466.80 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111054726
Molecular FormulaC17H28ClIN4O
Molecular Weight466.80 g/mol
Exact Mass466.10
IUPAC Name1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC(c1ccccc1Cl)N1CCOCC1.I
InChIInChI=1S/C17H27ClN4O.HI/c1-17(2,3)21-16(19)20-12-15(22-8-10-23-11-9-22)13-6-4-5-7-14(13)18;/h4-7,15H,8-12H2,1-3H3,(H3,19,20,21);1H
InChIKeyVCDHEVBOTCCKEQ-UHFFFAOYSA-N
XLogP3.03
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.03
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

2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-phenylguanidine;hydroiodide
CID 110925272
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110914972
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111054728
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-methylphenyl)guanidine
CID 111054709
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethylphenyl)guanidine
CID 111054747
N'-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]morpholine-4-carboximidamide
CID 111054719
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
1-tert-butyl-2-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054364
1-tert-butyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111037574
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111054735
1-tert-butyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029760

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111054726) is 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC(c1ccccc1Cl)N1CCOCC1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is VCDHEVBOTCCKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O.HI/c1-17(2,3)21-16(19)20-12-15(22-8-10-23-11-9-22)13-6-4-5-7-14(13)18;/h4-7,15H,8-12H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 466.80 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111054726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).