2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

C22H39N5S — CID 111666960

IUPAC2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C)N1CCCCC1C
InChIInChI=1S/C22H39N5S/c1-17-9-5-6-13-27(17)18(2)15-24-22(23-3)25-16-19-10-7-12-26(4)21(19)20-11-8-14-28-20/h8,11,14,17-19,21H,5-7,9-10,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyIXSGIZWNQCKFIS-UHFFFAOYSA-N
MW405.66 g/mol
LogP3.56
Rot. Bonds6

About 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine

2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (PubChem CID 111666960) has the molecular formula C22H39N5S and a molecular weight of 405.66 g/mol. Its IUPAC name is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
PubChem CID111666960
Molecular FormulaC22H39N5S
Molecular Weight405.66 g/mol
Exact Mass405.29
IUPAC Name2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C)N1CCCCC1C
InChIInChI=1S/C22H39N5S/c1-17-9-5-6-13-27(17)18(2)15-24-22(23-3)25-16-19-10-7-12-26(4)21(19)20-11-8-14-28-20/h8,11,14,17-19,21H,5-7,9-10,12-13,15-16H2,1-4H3,(H2,23,24,25)
InChIKeyIXSGIZWNQCKFIS-UHFFFAOYSA-N
XLogP3.56
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.66
LogP ≤ 53.56
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-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666158
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-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 111666934
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 119141797
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666933
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111665897
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111665881
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 109468851
2-[(4-fluorophenyl)methyl]-3-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111666167
2-methyl-1-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111666365
1-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine
CID 119163006
2-cyclohexyl-N-[2-[[N'-methyl-N-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111666751

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine (CID 111666960) is 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is C/N=C(/NCC1CCCN(C)C1c1cccs1)NCC(C)N1CCCCC1C.
What is the InChIKey of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
The InChIKey is IXSGIZWNQCKFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5S/c1-17-9-5-6-13-27(17)18(2)15-24-22(23-3)25-16-19-10-7-12-26(4)21(19)20-11-8-14-28-20/h8,11,14,17-19,21H,5-7,9-10,12-13,15-16H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine?
2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine has a molecular weight of 405.66 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(2-methylpiperidin-1-yl)propyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111666960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).