2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C20H27N5 — CID 111135667

IUPAC2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H27N5/c1-21-20(22-12-11-17-7-3-2-4-8-17)24-16-18-9-10-19(23-15-18)25-13-5-6-14-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,22,24)
InChIKeyOSJKVZLLVYRSBJ-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.59
Rot. Bonds6

About 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111135667) has the molecular formula C20H27N5 and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111135667
Molecular FormulaC20H27N5
Molecular Weight337.47 g/mol
Exact Mass337.23
IUPAC Name2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccccc1)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C20H27N5/c1-21-20(22-12-11-17-7-3-2-4-8-17)24-16-18-9-10-19(23-15-18)25-13-5-6-14-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,22,24)
InChIKeyOSJKVZLLVYRSBJ-UHFFFAOYSA-N
XLogP2.59
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.59
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

N,N-dimethyl-3-[2-[[N'-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111668806
2-methyl-1-(2-phenylethyl)-3-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111134998
1,2-dimethyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 110914853
1-benzyl-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110954761
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967548
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973167
1-(3-cyclopentylpropyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111946529
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111125338
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111276841
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111216238
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111717593
2-methyl-1-(3-pyrazol-1-ylpropyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111904712

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111135667) is 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCCc1ccccc1)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is OSJKVZLLVYRSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5/c1-21-20(22-12-11-17-7-3-2-4-8-17)24-16-18-9-10-19(23-15-18)25-13-5-6-14-25/h2-4,7-10,15H,5-6,11-14,16H2,1H3,(H2,21,22,24).
What are the key properties of 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 337.47 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylethyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111135667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).