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

C18H28F2N4 — CID 111180019

IUPAC1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H28F2N4/c1-4-21-18(22-10-13(2)3)23-11-14-7-8-24(12-14)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyKQPXWGZDJNHHQN-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.00
Rot. Bonds6

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

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine (PubChem CID 111180019) has the molecular formula C18H28F2N4 and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
PubChem CID111180019
Molecular FormulaC18H28F2N4
Molecular Weight338.45 g/mol
Exact Mass338.23
IUPAC Name1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCC1CCN(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C18H28F2N4/c1-4-21-18(22-10-13(2)3)23-11-14-7-8-24(12-14)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23)
InChIKeyKQPXWGZDJNHHQN-UHFFFAOYSA-N
XLogP3.00
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111007282
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418427
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313668
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine;hydroiodide
CID 109477928
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-[(2,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111879719
2-[2-(3,4-difluorophenyl)propyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 75424225
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-phenylethyl)guanidine
CID 110948268
2-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234932
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
CID 138006399
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine (CID 111180019) is 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)C)NCC1CCN(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine?
The InChIKey is KQPXWGZDJNHHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4/c1-4-21-18(22-10-13(2)3)23-11-14-7-8-24(12-14)15-5-6-16(19)17(20)9-15/h5-6,9,13-14H,4,7-8,10-12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine?
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine has a molecular weight of 338.45 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).