1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

C23H33N5O — CID 111910181

IUPAC1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1cccc(OCCN(C)C)c1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H33N5O/c1-24-23(26-20-12-13-28(18-20)21-9-5-4-6-10-21)25-17-19-8-7-11-22(16-19)29-15-14-27(2)3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H2,24,25,26)
InChIKeyHTTALTGWIPNEOL-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.57
Rot. Bonds8

About 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine

1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (PubChem CID 111910181) has the molecular formula C23H33N5O and a molecular weight of 395.55 g/mol. Its IUPAC name is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.

Molecular Properties

Compound Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
PubChem CID111910181
Molecular FormulaC23H33N5O
Molecular Weight395.55 g/mol
Exact Mass395.27
IUPAC Name1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine
SMILESC/N=C(\NCc1cccc(OCCN(C)C)c1)NC1CCN(c2ccccc2)C1
InChIInChI=1S/C23H33N5O/c1-24-23(26-20-12-13-28(18-20)21-9-5-4-6-10-21)25-17-19-8-7-11-22(16-19)29-15-14-27(2)3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H2,24,25,26)
InChIKeyHTTALTGWIPNEOL-UHFFFAOYSA-N
XLogP2.57
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.57
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

N,N-dimethyl-2-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111909610
1-[[3-(2,2-difluoroethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111911044
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910242
1-(1-benzyl-2-methylpiperidin-4-yl)-3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109459147
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
CID 111909271
1-[[3-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909270
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909254
1-[(3-methoxy-4-propoxyphenyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909616
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111909446
N-[3-[[[N'-methyl-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111911079

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The IUPAC name of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine (CID 111910181) is 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine.
What is the SMILES notation for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The canonical SMILES for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is C/N=C(\NCc1cccc(OCCN(C)C)c1)NC1CCN(c2ccccc2)C1.
What is the InChIKey of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
The InChIKey is HTTALTGWIPNEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O/c1-24-23(26-20-12-13-28(18-20)21-9-5-4-6-10-21)25-17-19-8-7-11-22(16-19)29-15-14-27(2)3/h4-11,16,20H,12-15,17-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine?
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine has a molecular weight of 395.55 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine is sourced from PubChem (CID 111910181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).