1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C23H39N5O — CID 111789468

IUPAC1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCC1CCN(CCOC)CC1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-24-23(25-18-20-10-14-27(15-11-20)16-17-29-2)26-19-22(28-12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-9,20,22H,6-7,10-19H2,1-2H3,(H2,24,25,26)
InChIKeyYDURRKYQHZGABL-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.35
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111789468) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111789468
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESC/N=C(/NCC1CCN(CCOC)CC1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C23H39N5O/c1-24-23(25-18-20-10-14-27(15-11-20)16-17-29-2)26-19-22(28-12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-9,20,22H,6-7,10-19H2,1-2H3,(H2,24,25,26)
InChIKeyYDURRKYQHZGABL-UHFFFAOYSA-N
XLogP2.35
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.35
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'}

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Related Compounds

1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111789406
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111788996
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326449
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111326136
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326920
1-(2-methoxy-2-methylpropyl)-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111607521
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867858
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326851
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111789543
1-(2,2-diphenylethyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111357295
2-methyl-1-(2-morpholin-4-ylethyl)-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111029813
1-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111292154

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111789468) is 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is C/N=C(/NCC1CCN(CCOC)CC1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is YDURRKYQHZGABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-24-23(25-18-20-10-14-27(15-11-20)16-17-29-2)26-19-22(28-12-6-7-13-28)21-8-4-3-5-9-21/h3-5,8-9,20,22H,6-7,10-19H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111789468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).