1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

C17H28N4O — CID 95932873

IUPAC1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESCCN/C(=N\C)NC[C@@H](c1ccccc1OC)N1CCCC1
InChIInChI=1S/C17H28N4O/c1-4-19-17(18-2)20-13-15(21-11-7-8-12-21)14-9-5-6-10-16(14)22-3/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyMNALAFSCWZMQIF-HNNXBMFYSA-N
MW304.44 g/mol
LogP2.02
Rot. Bonds6

About 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine

1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (PubChem CID 95932873) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
PubChem CID95932873
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
SMILESCCN/C(=N\C)NC[C@@H](c1ccccc1OC)N1CCCC1
InChIInChI=1S/C17H28N4O/c1-4-19-17(18-2)20-13-15(21-11-7-8-12-21)14-9-5-6-10-16(14)22-3/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H2,18,19,20)/t15-/m0/s1
InChIKeyMNALAFSCWZMQIF-HNNXBMFYSA-N
XLogP2.02
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The IUPAC name of 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine (CID 95932873) is 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is CCN/C(=N\C)NC[C@@H](c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
The InChIKey is MNALAFSCWZMQIF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-4-19-17(18-2)20-13-15(21-11-7-8-12-21)14-9-5-6-10-16(14)22-3/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3,(H2,18,19,20)/t15-/m0/s1.
What are the key properties of 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine?
1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine has a molecular weight of 304.44 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine is sourced from PubChem (CID 95932873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).