2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H29F3N4O2 — CID 111871721

IUPAC2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(24-8-2-3-9-26-10-12-27-13-11-26)25-14-16-4-6-17(7-5-16)28-15-19(20,21)22/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25)
InChIKeyNPCZOFXGXOYKGW-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.41
Rot. Bonds9

About 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111871721) has the molecular formula C19H29F3N4O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111871721
Molecular FormulaC19H29F3N4O2
Molecular Weight402.46 g/mol
Exact Mass402.22
IUPAC Name2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCOCC1)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C19H29F3N4O2/c1-23-18(24-8-2-3-9-26-10-12-27-13-11-26)25-14-16-4-6-17(7-5-16)28-15-19(20,21)22/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25)
InChIKeyNPCZOFXGXOYKGW-UHFFFAOYSA-N
XLogP2.41
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.41
H-Bond Donors ≤ 52
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
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
1-[4-[4-(7-Phenoxyheptyl)piperazin-1-yl]butyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;trihydrochloride
CID 155565679
(4-Methoxy-benzyl)-(2-morpholin-4-yl-ethyl)-amine
CID 3152375
3-[[4-(2,2-Difluoroethoxy)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 169490295
1-(2-Aminoethyl)-3-cyano-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 15179485
1-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483585
1-(4-ethylmorpholin-2-yl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 53592769
1-[(3-Fluoro-4-propan-2-yloxyphenyl)methyl]-3-(2-methoxyethyl)urea
CID 72043691
N6-[3-(2-fluorophenoxy)propyl]-2-phenyl-1,2-dihydro-1,3,5-triazine-4,6-diamine
CID 136000543
4-[4-[(4-fluorophenyl)methoxy]phenyl]-6-N,6-N-dimethyl-1,4-dihydro-1,3,5-triazine-2,6-diamine
CID 145967489

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111871721) is 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCCN1CCOCC1)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is NPCZOFXGXOYKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N4O2/c1-23-18(24-8-2-3-9-26-10-12-27-13-11-26)25-14-16-4-6-17(7-5-16)28-15-19(20,21)22/h4-7H,2-3,8-15H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 402.46 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-morpholin-4-ylbutyl)-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111871721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).