1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

C18H31IN4O — CID 111126755

IUPAC1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NC(C)C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-15(2)3)20-13-16-5-7-17(8-6-16)14-22-9-11-23-12-10-22;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNOLSWLXMMPTIKC-UHFFFAOYSA-N
MW446.38 g/mol
LogP2.60
Rot. Bonds6

About 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide

1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111126755) has the molecular formula C18H31IN4O and a molecular weight of 446.38 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111126755
Molecular FormulaC18H31IN4O
Molecular Weight446.38 g/mol
Exact Mass446.15
IUPAC Name1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NC(C)C.I
InChIInChI=1S/C18H30N4O.HI/c1-4-19-18(21-15(2)3)20-13-16-5-7-17(8-6-16)14-22-9-11-23-12-10-22;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H
InChIKeyNOLSWLXMMPTIKC-UHFFFAOYSA-N
XLogP2.60
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.38
LogP ≤ 52.60
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-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111002315
1-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111125758
1-ethyl-2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine
CID 111123875
1-ethyl-2-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125333
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929270
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-ethyl-3-(4-methylpentyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111943045
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111247029
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929271
1-butan-2-yl-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 110945804
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111132165

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide (CID 111126755) is 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCOCC2)cc1)NC(C)C.I.
What is the InChIKey of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is NOLSWLXMMPTIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O.HI/c1-4-19-18(21-15(2)3)20-13-16-5-7-17(8-6-16)14-22-9-11-23-12-10-22;/h5-8,15H,4,9-14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide?
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 446.38 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111126755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).