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

C24H34IN5O — CID 111909254

IUPAC2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-25-24(27-22-10-11-29(19-22)23-8-3-2-4-9-23)26-17-20-6-5-7-21(16-20)18-28-12-14-30-15-13-28;/h2-9,16,22H,10-15,17-19H2,1H3,(H2,25,26,27);1H
InChIKeyVAFJVNOFTKPPRS-UHFFFAOYSA-N
MW535.47 g/mol
LogP3.08
Rot. Bonds6

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

2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (PubChem CID 111909254) has the molecular formula C24H34IN5O and a molecular weight of 535.47 g/mol. Its IUPAC name is 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
PubChem CID111909254
Molecular FormulaC24H34IN5O
Molecular Weight535.47 g/mol
Exact Mass535.18
IUPAC Name2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(c2ccccc2)C1.I
InChIInChI=1S/C24H33N5O.HI/c1-25-24(27-22-10-11-29(19-22)23-8-3-2-4-9-23)26-17-20-6-5-7-21(16-20)18-28-12-14-30-15-13-28;/h2-9,16,22H,10-15,17-19H2,1H3,(H2,25,26,27);1H
InChIKeyVAFJVNOFTKPPRS-UHFFFAOYSA-N
XLogP3.08
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.47
LogP ≤ 53.08
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-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111918682
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910966
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 109458664
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909271
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111923787
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910532
1-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910218
N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide (CID 111909254) is 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCOCC2)c1)NC1CCN(c2ccccc2)C1.I.
What is the InChIKey of 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
The InChIKey is VAFJVNOFTKPPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O.HI/c1-25-24(27-22-10-11-29(19-22)23-8-3-2-4-9-23)26-17-20-6-5-7-21(16-20)18-28-12-14-30-15-13-28;/h2-9,16,22H,10-15,17-19H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide?
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide has a molecular weight of 535.47 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 111909254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).