1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine

C20H32F2N4O2 — CID 111288321

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H32F2N4O2/c1-3-23-20(24-10-4-5-11-26-12-14-27-15-13-26)25(2)16-17-6-8-18(9-7-17)28-19(21)22/h6-9,19H,3-5,10-16H2,1-2H3,(H,23,24)
InChIKeyYJQXUKFJSGIGPB-UHFFFAOYSA-N
MW398.50 g/mol
LogP2.80
Rot. Bonds10

About 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine (PubChem CID 111288321) has the molecular formula C20H32F2N4O2 and a molecular weight of 398.50 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
PubChem CID111288321
Molecular FormulaC20H32F2N4O2
Molecular Weight398.50 g/mol
Exact Mass398.25
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine
SMILESCCN/C(=N\CCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C20H32F2N4O2/c1-3-23-20(24-10-4-5-11-26-12-14-27-15-13-26)25(2)16-17-6-8-18(9-7-17)28-19(21)22/h6-9,19H,3-5,10-16H2,1-2H3,(H,23,24)
InChIKeyYJQXUKFJSGIGPB-UHFFFAOYSA-N
XLogP2.80
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
2-[2-[[1-[(4-Methoxyphenyl)methyl]-4,6-dioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677468
2-[2-[[5-[(4-Methoxyphenyl)methyl]-4,6-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazin-2-yl]amino]ethyl]guanidine
CID 90677477
2-[(4-Methoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9840329
1-(6-Aminohexyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179488
1-[4-[[[4-(Trifluoromethoxy)phenyl]methylamino]methyl]piperidin-1-yl]propan-2-ol
CID 53554362
(4-Methoxy-benzyl)-(2-morpholin-4-yl-ethyl)-amine
CID 3152375
1-(2-(5-Butyl-1-(4-methoxybenzyl)-4,6-dioxo-1,4,5,6-tetrahydro-1,3,5-triazin-2-ylamino)ethyl)guanidine
CID 11950479
1-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483585
2-[4-[[(3-Fluoro-4-methoxyphenyl)methylamino]methyl]piperidin-1-yl]ethanol
CID 53561080
1-(4-ethylmorpholin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 53592769
1-(4-cyclopropylmorpholin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 53595161

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine (CID 111288321) is 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine is CCN/C(=N\CCCCN1CCOCC1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine?
The InChIKey is YJQXUKFJSGIGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2N4O2/c1-3-23-20(24-10-4-5-11-26-12-14-27-15-13-26)25(2)16-17-6-8-18(9-7-17)28-19(21)22/h6-9,19H,3-5,10-16H2,1-2H3,(H,23,24).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine has a molecular weight of 398.50 g/mol, XLogP of 2.80, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)phenyl]methyl]-3-ethyl-1-methyl-2-(4-morpholin-4-ylbutyl)guanidine is sourced from PubChem (CID 111288321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).