1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine

C21H29ClN6S — CID 109462838

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H29ClN6S/c1-23-20(24-9-7-18-15-29-21(26-18)27-10-2-3-11-27)25-17-8-12-28(14-17)19-6-4-5-16(22)13-19/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H2,23,24,25)
InChIKeyFUNWVINESLVQEH-UHFFFAOYSA-N
MW433.03 g/mol
LogP3.38
Rot. Bonds6

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 109462838) has the molecular formula C21H29ClN6S and a molecular weight of 433.03 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID109462838
Molecular FormulaC21H29ClN6S
Molecular Weight433.03 g/mol
Exact Mass432.19
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCc1csc(N2CCCC2)n1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C21H29ClN6S/c1-23-20(24-9-7-18-15-29-21(26-18)27-10-2-3-11-27)25-17-8-12-28(14-17)19-6-4-5-16(22)13-19/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H2,23,24,25)
InChIKeyFUNWVINESLVQEH-UHFFFAOYSA-N
XLogP3.38
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.03
LogP ≤ 53.38
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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-methylguanidine
CID 109462580
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109464029
2-methyl-1-(1-phenylpyrrolidin-3-yl)-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111910994
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109463875
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
ethyl 4-[[N'-methyl-N-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111830639
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111923639
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109462834
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109462967

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine (CID 109462838) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is C/N=C(\NCCc1csc(N2CCCC2)n1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is FUNWVINESLVQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6S/c1-23-20(24-9-7-18-15-29-21(26-18)27-10-2-3-11-27)25-17-8-12-28(14-17)19-6-4-5-16(22)13-19/h4-6,13,15,17H,2-3,7-12,14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 433.03 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 109462838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).