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

C20H29N5S — CID 111808194

IUPAC1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cs1
InChIInChI=1S/C20H29N5S/c1-14-4-5-18(10-15(14)2)24-20(21)22-11-17-6-8-25(9-7-17)12-19-13-26-16(3)23-19/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H3,21,22,24)
InChIKeyQMVLEZWEHBQNAE-UHFFFAOYSA-N
MW371.55 g/mol
LogP3.71
Rot. Bonds5

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

1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (PubChem CID 111808194) has the molecular formula C20H29N5S and a molecular weight of 371.55 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
PubChem CID111808194
Molecular FormulaC20H29N5S
Molecular Weight371.55 g/mol
Exact Mass371.21
IUPAC Name1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
SMILESCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cs1
InChIInChI=1S/C20H29N5S/c1-14-4-5-18(10-15(14)2)24-20(21)22-11-17-6-8-25(9-7-17)12-19-13-26-16(3)23-19/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H3,21,22,24)
InChIKeyQMVLEZWEHBQNAE-UHFFFAOYSA-N
XLogP3.71
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 53.71
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

2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111808206
1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111808189
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111808427
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111117688
1-(3,4-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine
CID 111084519
1-(3,4-dimethylphenyl)-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111065327
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279
N-(3-amino-4-methoxyphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide;dihydrochloride
CID 119419388
1-(3,4-dimethylphenyl)-2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111824004
2-methyl-N'-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 120661665
N-methyl-1-[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methanamine
CID 63250806
1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-ol
CID 60643680

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine (CID 111808194) is 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is Cc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)c(C)c3)CC2)cs1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
The InChIKey is QMVLEZWEHBQNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S/c1-14-4-5-18(10-15(14)2)24-20(21)22-11-17-6-8-25(9-7-17)12-19-13-26-16(3)23-19/h4-5,10,13,17H,6-9,11-12H2,1-3H3,(H3,21,22,24).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine has a molecular weight of 371.55 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111808194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).