1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

C21H37N5O — CID 111583590

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C21H37N5O/c1-22-21(23-12-8-13-25(2)15-16-27-3)24-17-20-11-7-14-26(20)18-19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyLQGYZZWEAZPOFV-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.78
Rot. Bonds11

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (PubChem CID 111583590) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
PubChem CID111583590
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
SMILESC/N=C(\NCCCN(C)CCOC)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C21H37N5O/c1-22-21(23-12-8-13-25(2)15-16-27-3)24-17-20-11-7-14-26(20)18-19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3,(H2,22,23,24)
InChIKeyLQGYZZWEAZPOFV-UHFFFAOYSA-N
XLogP1.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111583522
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine;hydroiodide
CID 111583027
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111583897
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111583564
N-benzyl-3-[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111583483
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine
CID 111582960
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393458
1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111719230
1-[2-(2-ethylpiperidin-1-yl)ethyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111568363

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine (CID 111583590) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is C/N=C(\NCCCN(C)CCOC)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
The InChIKey is LQGYZZWEAZPOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-22-21(23-12-8-13-25(2)15-16-27-3)24-17-20-11-7-14-26(20)18-19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-18H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine has a molecular weight of 375.56 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine is sourced from PubChem (CID 111583590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).