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

C21H29N5 — CID 111899679

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H29N5/c1-3-22-21(24-15-18-8-6-7-17(2)13-18)25-16-19-9-10-23-20(14-19)26-11-4-5-12-26/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyAIHBYMQTQOWLES-UHFFFAOYSA-N
MW351.50 g/mol
LogP3.25
Rot. Bonds6

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

1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111899679) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
PubChem CID111899679
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCCC2)c1
InChIInChI=1S/C21H29N5/c1-3-22-21(24-15-18-8-6-7-17(2)13-18)25-16-19-9-10-23-20(14-19)26-11-4-5-12-26/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,22,24,25)
InChIKeyAIHBYMQTQOWLES-UHFFFAOYSA-N
XLogP3.25
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-[(3-methylphenyl)methyl]guanidine
CID 111900037
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111176791
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-benzyl-3-ethylguanidine
CID 111546151
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111937753
1-ethyl-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939258
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111685701
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111181331
1-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-2-(1,3-benzodioxol-5-ylmethyl)-3-ethylguanidine
CID 111998711
1-[(2-chlorophenyl)methyl]-3-ethyl-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111173915
1-[(2-ethoxy-4-pyridinyl)methyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111899778
1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111707063

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine (CID 111899679) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCc1ccnc(N2CCCC2)c1.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
The InChIKey is AIHBYMQTQOWLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5/c1-3-22-21(24-15-18-8-6-7-17(2)13-18)25-16-19-9-10-23-20(14-19)26-11-4-5-12-26/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 351.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111899679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).