2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

C23H30F2N4O3 — CID 111924973

IUPAC2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H30F2N4O3/c1-4-26-23(27-14-16-6-5-7-19(10-16)32-22(24)25)28-17-8-9-29(15-17)18-11-20(30-2)13-21(12-18)31-3/h5-7,10-13,17,22H,4,8-9,14-15H2,1-3H3,(H2,26,27,28)
InChIKeyPJBZXFOXDSIDSO-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.64
Rot. Bonds9

About 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine

2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (PubChem CID 111924973) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
PubChem CID111924973
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1cccc(OC(F)F)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1
InChIInChI=1S/C23H30F2N4O3/c1-4-26-23(27-14-16-6-5-7-19(10-16)32-22(24)25)28-17-8-9-29(15-17)18-11-20(30-2)13-21(12-18)31-3/h5-7,10-13,17,22H,4,8-9,14-15H2,1-3H3,(H2,26,27,28)
InChIKeyPJBZXFOXDSIDSO-UHFFFAOYSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.64
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-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111985468
2-[(4-cyanophenyl)methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111925589
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(2-hydroxyethyl)guanidine
CID 111997155
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111996632
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111924859
N-cyclopropyl-2-[3-[[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]methyl]phenoxy]acetamide
CID 111909545
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111924552
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109406352
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109387120

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The IUPAC name of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine (CID 111924973) is 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine.
What is the SMILES notation for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The canonical SMILES for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is CCN/C(=N\Cc1cccc(OC(F)F)c1)NC1CCN(c2cc(OC)cc(OC)c2)C1.
What is the InChIKey of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
The InChIKey is PJBZXFOXDSIDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-4-26-23(27-14-16-6-5-7-19(10-16)32-22(24)25)28-17-8-9-29(15-17)18-11-20(30-2)13-21(12-18)31-3/h5-7,10-13,17,22H,4,8-9,14-15H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine?
2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine has a molecular weight of 448.51 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)phenyl]methyl]-1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine is sourced from PubChem (CID 111924973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).