1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine

C17H26F2N4O2 — CID 111288709

IUPAC1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCO1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H26F2N4O2/c1-20-17(21-10-15-12-22(2)8-9-24-15)23(3)11-13-4-6-14(7-5-13)25-16(18)19/h4-7,15-16H,8-12H2,1-3H3,(H,20,21)
InChIKeyPUBRZAHPIINTLV-UHFFFAOYSA-N
MW356.42 g/mol
LogP1.63
Rot. Bonds6

About 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine

1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine (PubChem CID 111288709) has the molecular formula C17H26F2N4O2 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
PubChem CID111288709
Molecular FormulaC17H26F2N4O2
Molecular Weight356.42 g/mol
Exact Mass356.20
IUPAC Name1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
SMILESC/N=C(\NCC1CN(C)CCO1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H26F2N4O2/c1-20-17(21-10-15-12-22(2)8-9-24-15)23(3)11-13-4-6-14(7-5-13)25-16(18)19/h4-7,15-16H,8-12H2,1-3H3,(H,20,21)
InChIKeyPUBRZAHPIINTLV-UHFFFAOYSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-((4-Methoxyphenyl)methyl)-N',N''-dimethylguanidine
CID 42765
2-[(4-Methoxyphenyl)methyl]-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9840329
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-[(4-Methoxyphenyl)methyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 45483585
1-(4-methylmorpholin-2-yl)-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 53553096
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
N-(4-methoxybenzyl)-3-[2-(trifluoromethyl)morpholin-4-yl]propanamide
CID 56880529
1-(Dimorpholin-4-ylmethyl)-4-methoxybenzene
CID 609793
N,3,5]triazine-2,4-diamine
CID 405309
4-Methoxybenzylaminodecamethylene guanidine
CID 146930

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The IUPAC name of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine (CID 111288709) is 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine is C/N=C(\NCC1CN(C)CCO1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
The InChIKey is PUBRZAHPIINTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N4O2/c1-20-17(21-10-15-12-22(2)8-9-24-15)23(3)11-13-4-6-14(7-5-13)25-16(18)19/h4-7,15-16H,8-12H2,1-3H3,(H,20,21).
What are the key properties of 1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine?
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine has a molecular weight of 356.42 g/mol, XLogP of 1.63, 6 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]-1,2-dimethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine is sourced from PubChem (CID 111288709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).