1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

C19H31IN4O — CID 110980136

IUPAC1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(CN2CCOC(C)C2)c1)NCC.I
InChIInChI=1S/C19H30N4O.HI/c1-4-9-21-19(20-5-2)22-13-17-7-6-8-18(12-17)15-23-10-11-24-16(3)14-23;/h4,6-8,12,16H,1,5,9-11,13-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyUUBHNFSILQLLIY-UHFFFAOYSA-N
MW458.39 g/mol
LogP2.77
Rot. Bonds7

About 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide

1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (PubChem CID 110980136) has the molecular formula C19H31IN4O and a molecular weight of 458.39 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
PubChem CID110980136
Molecular FormulaC19H31IN4O
Molecular Weight458.39 g/mol
Exact Mass458.15
IUPAC Name1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N/Cc1cccc(CN2CCOC(C)C2)c1)NCC.I
InChIInChI=1S/C19H30N4O.HI/c1-4-9-21-19(20-5-2)22-13-17-7-6-8-18(12-17)15-23-10-11-24-16(3)14-23;/h4,6-8,12,16H,1,5,9-11,13-15H2,2-3H3,(H2,20,21,22);1H
InChIKeyUUBHNFSILQLLIY-UHFFFAOYSA-N
XLogP2.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 52.77
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110957229
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110973663
1-ethyl-3-[(3-methoxyphenyl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111248975
1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111534651
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316281
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 111671844
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316282
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402557
1-[[3-[[[ethylamino-(prop-2-enylamino)methylidene]amino]methyl]phenyl]methyl]piperidine-3-carboxamide
CID 111759347
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 109439381
N-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]ethanamine
CID 62439094
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide (CID 110980136) is 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N/Cc1cccc(CN2CCOC(C)C2)c1)NCC.I.
What is the InChIKey of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is UUBHNFSILQLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.HI/c1-4-9-21-19(20-5-2)22-13-17-7-6-8-18(12-17)15-23-10-11-24-16(3)14-23;/h4,6-8,12,16H,1,5,9-11,13-15H2,2-3H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide?
1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 458.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 110980136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).