1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine

C19H23Cl2N5 — CID 109463420

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23Cl2N5/c1-2-22-19(24-12-14-6-7-18(21)23-11-14)25-16-8-9-26(13-16)17-5-3-4-15(20)10-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H2,22,24,25)
InChIKeyAWBMLZOPYZAZJL-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.72
Rot. Bonds5

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine (PubChem CID 109463420) has the molecular formula C19H23Cl2N5 and a molecular weight of 392.33 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
PubChem CID109463420
Molecular FormulaC19H23Cl2N5
Molecular Weight392.33 g/mol
Exact Mass391.13
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C19H23Cl2N5/c1-2-22-19(24-12-14-6-7-18(21)23-11-14)25-16-8-9-26(13-16)17-5-3-4-15(20)10-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H2,22,24,25)
InChIKeyAWBMLZOPYZAZJL-UHFFFAOYSA-N
XLogP3.72
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463429
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 109463476
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 109463229
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-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine
CID 109463422
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide
CID 109462792
3-[[[[[1-(3-chlorophenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 109463830
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethylguanidine;hydroiodide
CID 109463953
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 109463461
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109463634
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 109463252
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 109464156

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine (CID 109463420) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(Cl)nc1)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
The InChIKey is AWBMLZOPYZAZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23Cl2N5/c1-2-22-19(24-12-14-6-7-18(21)23-11-14)25-16-8-9-26(13-16)17-5-3-4-15(20)10-17/h3-7,10-11,16H,2,8-9,12-13H2,1H3,(H2,22,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine has a molecular weight of 392.33 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 109463420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).