1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine

C22H39N5O — CID 111719230

IUPAC1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCCN1CCOC
InChIInChI=1S/C22H39N5O/c1-19(26(3)18-20-9-6-5-7-10-20)12-13-24-22(23-2)25-17-21-11-8-14-27(21)15-16-28-4/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyWXPDAJOQKKRPMK-UHFFFAOYSA-N
MW389.59 g/mol
LogP2.17
Rot. Bonds11

About 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine

1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine (PubChem CID 111719230) has the molecular formula C22H39N5O and a molecular weight of 389.59 g/mol. Its IUPAC name is 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
PubChem CID111719230
Molecular FormulaC22H39N5O
Molecular Weight389.59 g/mol
Exact Mass389.32
IUPAC Name1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
SMILESC/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCCN1CCOC
InChIInChI=1S/C22H39N5O/c1-19(26(3)18-20-9-6-5-7-10-20)12-13-24-22(23-2)25-17-21-11-8-14-27(21)15-16-28-4/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,23,24,25)
InChIKeyWXPDAJOQKKRPMK-UHFFFAOYSA-N
XLogP2.17
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 52.17
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)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
CID 111171875
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402864
1-[3-[benzyl(methyl)amino]butyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111836689
1-[3-[benzyl(methyl)amino]butyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine;hydroiodide
CID 111719617
1-butyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111150136
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326449
1-[3-[benzyl(methyl)amino]butyl]-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111719613
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109408737
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methylguanidine
CID 111583590
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110975800

Frequently Asked Questions

What is the IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine (CID 111719230) is 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine is C/N=C(/NCCC(C)N(C)Cc1ccccc1)NCC1CCCN1CCOC.
What is the InChIKey of 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
The InChIKey is WXPDAJOQKKRPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O/c1-19(26(3)18-20-9-6-5-7-10-20)12-13-24-22(23-2)25-17-21-11-8-14-27(21)15-16-28-4/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine?
1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine has a molecular weight of 389.59 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111719230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).