1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine

C23H42N6S — CID 111765635

IUPAC1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C23H42N6S/c1-5-24-22(26-18-23(3,4)29-11-7-6-8-12-29)25-15-20-9-13-28(14-10-20)16-21-17-30-19(2)27-21/h17,20H,5-16,18H2,1-4H3,(H2,24,25,26)
InChIKeyNQRSHRHYOUXZMX-UHFFFAOYSA-N
MW434.70 g/mol
LogP3.48
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine

1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111765635) has the molecular formula C23H42N6S and a molecular weight of 434.70 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111765635
Molecular FormulaC23H42N6S
Molecular Weight434.70 g/mol
Exact Mass434.32
IUPAC Name1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C23H42N6S/c1-5-24-22(26-18-23(3,4)29-11-7-6-8-12-29)25-15-20-9-13-28(14-10-20)16-21-17-30-19(2)27-21/h17,20H,5-16,18H2,1-4H3,(H2,24,25,26)
InChIKeyNQRSHRHYOUXZMX-UHFFFAOYSA-N
XLogP3.48
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.70
LogP ≤ 53.48
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-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111320950
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111320068
2-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 55258935
1-ethyl-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111759904
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760874
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111320328
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111830456
1-ethyl-3-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477432
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320327
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111768989

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111765635) is 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is CCN/C(=N\CC(C)(C)N1CCCCC1)NCC1CCN(Cc2csc(C)n2)CC1.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is NQRSHRHYOUXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42N6S/c1-5-24-22(26-18-23(3,4)29-11-7-6-8-12-29)25-15-20-9-13-28(14-10-20)16-21-17-30-19(2)27-21/h17,20H,5-16,18H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 434.70 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111765635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).