2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C20H30F2N4O — CID 109385082

IUPAC2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1
InChIInChI=1S/C20H30F2N4O/c1-3-23-20(25(2)12-16-7-9-27-14-16)24-11-15-6-8-26(13-15)17-4-5-18(21)19(22)10-17/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24)
InChIKeyRCEIDJZVLOASKM-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.72
Rot. Bonds6

About 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109385082) has the molecular formula C20H30F2N4O and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109385082
Molecular FormulaC20H30F2N4O
Molecular Weight380.48 g/mol
Exact Mass380.24
IUPAC Name2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1
InChIInChI=1S/C20H30F2N4O/c1-3-23-20(25(2)12-16-7-9-27-14-16)24-11-15-6-8-26(13-15)17-4-5-18(21)19(22)10-17/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24)
InChIKeyRCEIDJZVLOASKM-UHFFFAOYSA-N
XLogP2.72
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.72
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-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109385082) is 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\CC1CCN(c2ccc(F)c(F)c2)C1)N(C)CC1CCOC1.
What is the InChIKey of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is RCEIDJZVLOASKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N4O/c1-3-23-20(25(2)12-16-7-9-27-14-16)24-11-15-6-8-26(13-15)17-4-5-18(21)19(22)10-17/h4-5,10,15-16H,3,6-9,11-14H2,1-2H3,(H,23,24).
What are the key properties of 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 380.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).