1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine

C19H29ClN4O3S — CID 111917397

IUPAC1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C19H29ClN4O3S/c1-3-21-19(22-11-14-7-9-28(25,26)13-14)23-16-6-8-24(12-16)17-10-15(20)4-5-18(17)27-2/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyZBNDVBDCJGMQGK-UHFFFAOYSA-N
MW428.99 g/mol
LogP1.92
Rot. Bonds6

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine (PubChem CID 111917397) has the molecular formula C19H29ClN4O3S and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
PubChem CID111917397
Molecular FormulaC19H29ClN4O3S
Molecular Weight428.99 g/mol
Exact Mass428.16
IUPAC Name1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C19H29ClN4O3S/c1-3-21-19(22-11-14-7-9-28(25,26)13-14)23-16-6-8-24(12-16)17-10-15(20)4-5-18(17)27-2/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyZBNDVBDCJGMQGK-UHFFFAOYSA-N
XLogP1.92
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 51.92
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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
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-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
2-[(1,1-dioxothiolan-3-yl)methyl]-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111924074
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111917555
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]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111916945
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111917273
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111917636

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine (CID 111917397) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine is CCN/C(=N\CC1CCS(=O)(=O)C1)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
The InChIKey is ZBNDVBDCJGMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4O3S/c1-3-21-19(22-11-14-7-9-28(25,26)13-14)23-16-6-8-24(12-16)17-10-15(20)4-5-18(17)27-2/h4-5,10,14,16H,3,6-9,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine?
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine has a molecular weight of 428.99 g/mol, XLogP of 1.92, 6 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]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111917397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).