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

C21H30ClN5S — CID 109421420

IUPAC3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30ClN5S/c1-16-25-19(15-28-16)14-26(3)21(23-2)24-12-17-8-10-27(11-9-17)13-18-6-4-5-7-20(18)22/h4-7,15,17H,8-14H2,1-3H3,(H,23,24)
InChIKeySLZQOCVJBYZJQN-UHFFFAOYSA-N
MW420.03 g/mol
LogP4.02
Rot. Bonds6

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

3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109421420) has the molecular formula C21H30ClN5S and a molecular weight of 420.03 g/mol. Its IUPAC name is 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109421420
Molecular FormulaC21H30ClN5S
Molecular Weight420.03 g/mol
Exact Mass419.19
IUPAC Name3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H30ClN5S/c1-16-25-19(15-28-16)14-26(3)21(23-2)24-12-17-8-10-27(11-9-17)13-18-6-4-5-7-20(18)22/h4-7,15,17H,8-14H2,1-3H3,(H,23,24)
InChIKeySLZQOCVJBYZJQN-UHFFFAOYSA-N
XLogP4.02
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.03
LogP ≤ 54.02
H-Bond Donors ≤ 51
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

3-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424595
3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421483
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424487
3-[2-(1-ethylpiperidin-4-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424481
3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424588
3-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422972
3-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423943
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422246
1,2-dimethyl-3-[[1-(2-methylpropyl)piperidin-3-yl]methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420714
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenylcyclopropyl)methyl]guanidine
CID 109421476
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109456376

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109421420) is 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is C/N=C(/NCC1CCN(Cc2ccccc2Cl)CC1)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is SLZQOCVJBYZJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5S/c1-16-25-19(15-28-16)14-26(3)21(23-2)24-12-17-8-10-27(11-9-17)13-18-6-4-5-7-20(18)22/h4-7,15,17H,8-14H2,1-3H3,(H,23,24).
What are the key properties of 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 420.03 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109421420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).