1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

C21H28ClN5O2 — CID 111917273

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H28ClN5O2/c1-4-23-21(25-13-15-6-5-10-24-20(15)29-3)26-17-9-11-27(14-17)18-12-16(22)7-8-19(18)28-2/h5-8,10,12,17H,4,9,11,13-14H2,1-3H3,(H2,23,25,26)
InChIKeyHGKOTCGKBVNCPO-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.09
Rot. Bonds7

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (PubChem CID 111917273) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
PubChem CID111917273
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OC)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C21H28ClN5O2/c1-4-23-21(25-13-15-6-5-10-24-20(15)29-3)26-17-9-11-27(14-17)18-12-16(22)7-8-19(18)28-2/h5-8,10,12,17H,4,9,11,13-14H2,1-3H3,(H2,23,25,26)
InChIKeyHGKOTCGKBVNCPO-UHFFFAOYSA-N
XLogP3.09
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.09
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-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 109464156
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
1-[1-(2-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111922478
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111917561
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111917636
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111917122
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111916904
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111917467
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111917369
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine (CID 111917273) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1OC)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
The InChIKey is HGKOTCGKBVNCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-4-23-21(25-13-15-6-5-10-24-20(15)29-3)26-17-9-11-27(14-17)18-12-16(22)7-8-19(18)28-2/h5-8,10,12,17H,4,9,11,13-14H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine has a molecular weight of 417.94 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111917273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).