1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

C22H31N5O2 — CID 111923693

IUPAC1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H31N5O2/c1-17-4-7-20(8-5-17)27-11-10-19(16-27)26-22(23-2)25-15-18-6-9-21(24-14-18)29-13-12-28-3/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyNBBCMLVHZITYEW-UHFFFAOYSA-N
MW397.52 g/mol
LogP2.36
Rot. Bonds8

About 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine

1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (PubChem CID 111923693) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
PubChem CID111923693
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC Name1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NCc1ccc(OCCOC)nc1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C22H31N5O2/c1-17-4-7-20(8-5-17)27-11-10-19(16-27)26-22(23-2)25-15-18-6-9-21(24-14-18)29-13-12-28-3/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,23,25,26)
InChIKeyNBBCMLVHZITYEW-UHFFFAOYSA-N
XLogP2.36
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923692
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923519
1-cyclohexyl-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 110957494
2-methyl-1-[(4-methylphenyl)methyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909703
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909618
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111924291
methyl 2-methoxy-5-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111923680
N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111923262
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111923877
N,N-diethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide
CID 111924161
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111918096
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111909613

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine (CID 111923693) is 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is C/N=C(\NCc1ccc(OCCOC)nc1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
The InChIKey is NBBCMLVHZITYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-17-4-7-20(8-5-17)27-11-10-19(16-27)26-22(23-2)25-15-18-6-9-21(24-14-18)29-13-12-28-3/h4-9,14,19H,10-13,15-16H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine?
1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine has a molecular weight of 397.52 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111923693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).