1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

C20H32F2N4O2 — CID 109495559

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCN(C(C)C)C1CC1
InChIInChI=1S/C20H32F2N4O2/c1-4-23-20(24-11-12-26(14(2)3)16-7-8-16)25-13-18(27)15-5-9-17(10-6-15)28-19(21)22/h5-6,9-10,14,16,18-19,27H,4,7-8,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyBPOHIQMMVOHMKT-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.75
Rot. Bonds11

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (PubChem CID 109495559) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
PubChem CID109495559
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCN(C(C)C)C1CC1
InChIInChI=1S/C20H32F2N4O2/c1-4-23-20(24-11-12-26(14(2)3)16-7-8-16)25-13-18(27)15-5-9-17(10-6-15)28-19(21)22/h5-6,9-10,14,16,18-19,27H,4,7-8,11-13H2,1-3H3,(H2,23,24,25)
InChIKeyBPOHIQMMVOHMKT-UHFFFAOYSA-N
XLogP2.75
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[ethyl(propyl)amino]ethyl]guanidine;hydroiodide
CID 109495172
1-[2-(cyclopropylmethoxy)ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494965
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109494981
1-[3-(diethylamino)propyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine
CID 109494877
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(4-methylpentyl)guanidine
CID 109494657
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 109495533
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]guanidine;hydroiodide
CID 109495174
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethylguanidine
CID 109494925
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 109494729
2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-1-ethyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109495620
1-(3-anilinopropyl)-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 109495658
1-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 109495047

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine (CID 109495559) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(OC(F)F)cc1)NCCN(C(C)C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
The InChIKey is BPOHIQMMVOHMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-4-23-20(24-11-12-26(14(2)3)16-7-8-16)25-13-18(27)15-5-9-17(10-6-15)28-19(21)22/h5-6,9-10,14,16,18-19,27H,4,7-8,11-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine has a molecular weight of 398.50 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethylguanidine is sourced from PubChem (CID 109495559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).