1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine

C19H26ClN5S — CID 109463788

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1sc(C)nc1C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H26ClN5S/c1-4-21-19(22-11-18-13(2)23-14(3)26-18)24-16-8-9-25(12-16)17-7-5-6-15(20)10-17/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyPYGRNKFTZYNEPZ-UHFFFAOYSA-N
MW391.97 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine (PubChem CID 109463788) has the molecular formula C19H26ClN5S and a molecular weight of 391.97 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
PubChem CID109463788
Molecular FormulaC19H26ClN5S
Molecular Weight391.97 g/mol
Exact Mass391.16
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1sc(C)nc1C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H26ClN5S/c1-4-21-19(22-11-18-13(2)23-14(3)26-18)24-16-8-9-25(12-16)17-7-5-6-15(20)10-17/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,24)
InChIKeyPYGRNKFTZYNEPZ-UHFFFAOYSA-N
XLogP3.75
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.97
LogP ≤ 53.75
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109462967
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 109463404
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 109463420
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109463620
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 109463818
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109463637
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 109464156
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109463953

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine (CID 109463788) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1sc(C)nc1C)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
The InChIKey is PYGRNKFTZYNEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5S/c1-4-21-19(22-11-18-13(2)23-14(3)26-18)24-16-8-9-25(12-16)17-7-5-6-15(20)10-17/h5-7,10,16H,4,8-9,11-12H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine has a molecular weight of 391.97 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109463788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).