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

C26H38IN5O — CID 111326271

IUPAC1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C26H37N5O.HI/c1-2-27-26(28-20-22-10-12-24(13-11-22)30-16-18-32-19-17-30)29-21-25(31-14-6-7-15-31)23-8-4-3-5-9-23;/h3-5,8-13,25H,2,6-7,14-21H2,1H3,(H2,27,28,29);1H
InChIKeyHPTSXPXMTNWYHN-UHFFFAOYSA-N
MW563.53 g/mol
LogP4.03
Rot. Bonds8

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

1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111326271) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111326271
Molecular FormulaC26H38IN5O
Molecular Weight563.53 g/mol
Exact Mass563.21
IUPAC Name1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C26H37N5O.HI/c1-2-27-26(28-20-22-10-12-24(13-11-22)30-16-18-32-19-17-30)29-21-25(31-14-6-7-15-31)23-8-4-3-5-9-23;/h3-5,8-13,25H,2,6-7,14-21H2,1H3,(H2,27,28,29);1H
InChIKeyHPTSXPXMTNWYHN-UHFFFAOYSA-N
XLogP4.03
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393630
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134132
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
1-ethyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111936678
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
1-ethyl-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111008663
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326789
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785056
1-ethyl-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326411
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415088
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111326271) is 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is HPTSXPXMTNWYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-2-27-26(28-20-22-10-12-24(13-11-22)30-16-18-32-19-17-30)29-21-25(31-14-6-7-15-31)23-8-4-3-5-9-23;/h3-5,8-13,25H,2,6-7,14-21H2,1H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 4.03, 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-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111326271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).