2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H33ClN4O — CID 109381982

IUPAC2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N(C)CC1CCOC1
InChIInChI=1S/C21H33ClN4O/c1-4-23-21(25(3)13-18-8-10-27-15-18)24-12-17-7-9-26(14-17)20-11-19(22)6-5-16(20)2/h5-6,11,17-18H,4,7-10,12-15H2,1-3H3,(H,23,24)
InChIKeyGTWNRJNIBGLWRK-UHFFFAOYSA-N
MW392.98 g/mol
LogP3.41
Rot. Bonds6

About 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109381982) has the molecular formula C21H33ClN4O and a molecular weight of 392.98 g/mol. Its IUPAC name is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109381982
Molecular FormulaC21H33ClN4O
Molecular Weight392.98 g/mol
Exact Mass392.23
IUPAC Name2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N(C)CC1CCOC1
InChIInChI=1S/C21H33ClN4O/c1-4-23-21(25(3)13-18-8-10-27-15-18)24-12-17-7-9-26(14-17)20-11-19(22)6-5-16(20)2/h5-6,11,17-18H,4,7-10,12-15H2,1-3H3,(H,23,24)
InChIKeyGTWNRJNIBGLWRK-UHFFFAOYSA-N
XLogP3.41
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.98
LogP ≤ 53.41
H-Bond Donors ≤ 51
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 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109381982) is 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC1CCN(c2cc(Cl)ccc2C)C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is GTWNRJNIBGLWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN4O/c1-4-23-21(25(3)13-18-8-10-27-15-18)24-12-17-7-9-26(14-17)20-11-19(22)6-5-16(20)2/h5-6,11,17-18H,4,7-10,12-15H2,1-3H3,(H,23,24).
What are the key properties of 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 392.98 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109381982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).