1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C27H40IN5O — CID 111393630

IUPAC1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C27H39N5O.HI/c1-2-28-27(29-20-23-10-12-24(13-11-23)22-31-14-6-7-15-31)30-21-26(25-8-4-3-5-9-25)32-16-18-33-19-17-32;/h3-5,8-13,26H,2,6-7,14-22H2,1H3,(H2,28,29,30);1H
InChIKeyLDGGXPBLFLMYMU-UHFFFAOYSA-N
MW577.56 g/mol
LogP4.03
Rot. Bonds9

About 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111393630) has the molecular formula C27H40IN5O and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111393630
Molecular FormulaC27H40IN5O
Molecular Weight577.56 g/mol
Exact Mass577.23
IUPAC Name1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C27H39N5O.HI/c1-2-28-27(29-20-23-10-12-24(13-11-23)22-31-14-6-7-15-31)30-21-26(25-8-4-3-5-9-25)32-16-18-33-19-17-32;/h3-5,8-13,26H,2,6-7,14-22H2,1H3,(H2,28,29,30);1H
InChIKeyLDGGXPBLFLMYMU-UHFFFAOYSA-N
XLogP4.03
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 54.03
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-ethyl-2-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326271
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
1-ethyl-2-[(4-nitrophenyl)methyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326719
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
2-benzyl-1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110953926
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126755
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111309558
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111848824
1-[2-(diethylamino)propyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393427

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111393630) is 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(c1ccccc1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LDGGXPBLFLMYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O.HI/c1-2-28-27(29-20-23-10-12-24(13-11-23)22-31-14-6-7-15-31)30-21-26(25-8-4-3-5-9-25)32-16-18-33-19-17-32;/h3-5,8-13,26H,2,6-7,14-22H2,1H3,(H2,28,29,30);1H.
What are the key properties of 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-yl-2-phenylethyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111393630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).