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

C23H34N6S — CID 111666258

IUPAC2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C23H34N6S/c1-24-23(26-16-18-9-10-21(25-15-18)29-12-3-4-13-29)27-17-19-7-5-11-28(2)22(19)20-8-6-14-30-20/h6,8-10,14-15,19,22H,3-5,7,11-13,16-17H2,1-2H3,(H2,24,26,27)
InChIKeyVYNBNIIKJUHLHO-UHFFFAOYSA-N
MW426.63 g/mol
LogP3.49
Rot. Bonds6

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111666258) has the molecular formula C23H34N6S and a molecular weight of 426.63 g/mol. Its IUPAC name is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111666258
Molecular FormulaC23H34N6S
Molecular Weight426.63 g/mol
Exact Mass426.26
IUPAC Name2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(N2CCCC2)nc1)NCC1CCCN(C)C1c1cccs1
InChIInChI=1S/C23H34N6S/c1-24-23(26-16-18-9-10-21(25-15-18)29-12-3-4-13-29)27-17-19-7-5-11-28(2)22(19)20-8-6-14-30-20/h6,8-10,14-15,19,22H,3-5,7,11-13,16-17H2,1-2H3,(H2,24,26,27)
InChIKeyVYNBNIIKJUHLHO-UHFFFAOYSA-N
XLogP3.49
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111666079
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666030
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111665881
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666862
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111666577
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666313
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666495
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153631
1-[(4-bromothiophen-2-yl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666837
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666158
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666111

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111666258) is 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccc(N2CCCC2)nc1)NCC1CCCN(C)C1c1cccs1.
What is the InChIKey of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is VYNBNIIKJUHLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6S/c1-24-23(26-16-18-9-10-21(25-15-18)29-12-3-4-13-29)27-17-19-7-5-11-28(2)22(19)20-8-6-14-30-20/h6,8-10,14-15,19,22H,3-5,7,11-13,16-17H2,1-2H3,(H2,24,26,27).
What are the key properties of 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 426.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111666258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).