1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C23H40IN5O — CID 111187594

IUPAC1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-3-24-23(25-11-13-27-14-16-29-17-15-27)26-18-21-7-9-22(10-8-21)19-28-12-5-4-6-20(28)2;/h7-10,20H,3-6,11-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyYCFOLHVJEGIMLO-UHFFFAOYSA-N
MW529.51 g/mol
LogP3.07
Rot. Bonds8

About 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111187594) has the molecular formula C23H40IN5O and a molecular weight of 529.51 g/mol. Its IUPAC name is 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111187594
Molecular FormulaC23H40IN5O
Molecular Weight529.51 g/mol
Exact Mass529.23
IUPAC Name1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCN1CCOCC1.I
InChIInChI=1S/C23H39N5O.HI/c1-3-24-23(25-11-13-27-14-16-29-17-15-27)26-18-21-7-9-22(10-8-21)19-28-12-5-4-6-20(28)2;/h7-10,20H,3-6,11-19H2,1-2H3,(H2,24,25,26);1H
InChIKeyYCFOLHVJEGIMLO-UHFFFAOYSA-N
XLogP3.07
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.51
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethoxyethyl)-3-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111895190
1-ethyl-3-(2-methoxyethyl)-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110942852
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 110953547
1-ethyl-2-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187646
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
2-benzyl-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 110953548
4-[[[ethylamino-[2-(2-methylpiperidin-1-yl)ethylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874190
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972244
methyl 4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzoate;hydroiodide
CID 111162388
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111188291
N,N-diethyl-4-[[[ethylamino-(2-morpholin-4-ylethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111187330

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111187594) is 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is YCFOLHVJEGIMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O.HI/c1-3-24-23(25-11-13-27-14-16-29-17-15-27)26-18-21-7-9-22(10-8-21)19-28-12-5-4-6-20(28)2;/h7-10,20H,3-6,11-19H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 529.51 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111187594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).