1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C24H34FN5O — CID 111831570

IUPAC1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C24H34FN5O/c1-26-24(27-15-19-8-9-23(25)22(14-19)17-29(2)3)28-16-20-6-4-5-7-21(20)18-30-10-12-31-13-11-30/h4-9,14H,10-13,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyKCJZSSDRDBVQEB-UHFFFAOYSA-N
MW427.57 g/mol
LogP2.58
Rot. Bonds8

About 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111831570) has the molecular formula C24H34FN5O and a molecular weight of 427.57 g/mol. Its IUPAC name is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111831570
Molecular FormulaC24H34FN5O
Molecular Weight427.57 g/mol
Exact Mass427.27
IUPAC Name1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C24H34FN5O/c1-26-24(27-15-19-8-9-23(25)22(14-19)17-29(2)3)28-16-20-6-4-5-7-21(20)18-30-10-12-31-13-11-30/h4-9,14H,10-13,15-18H2,1-3H3,(H2,26,27,28)
InChIKeyKCJZSSDRDBVQEB-UHFFFAOYSA-N
XLogP2.58
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111810512
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374653
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374076
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375175
1-[2-(2,6-difluorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797142
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374812
4-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111374395
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374558

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111831570) is 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(F)c(CN(C)C)c1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is KCJZSSDRDBVQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN5O/c1-26-24(27-15-19-8-9-23(25)22(14-19)17-29(2)3)28-16-20-6-4-5-7-21(20)18-30-10-12-31-13-11-30/h4-9,14H,10-13,15-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 427.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111831570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).