1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

C21H37N5O — CID 111369451

IUPAC1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H37N5O/c1-17(2)14-26-10-11-27-20(16-26)13-24-21(22-3)23-12-18-6-8-19(9-7-18)15-25(4)5/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24)
InChIKeyJGAIOOIABYUHFU-UHFFFAOYSA-N
MW375.56 g/mol
LogP1.77
Rot. Bonds8

About 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369451) has the molecular formula C21H37N5O and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369451
Molecular FormulaC21H37N5O
Molecular Weight375.56 g/mol
Exact Mass375.30
IUPAC Name1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C21H37N5O/c1-17(2)14-26-10-11-27-20(16-26)13-24-21(22-3)23-12-18-6-8-19(9-7-18)15-25(4)5/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24)
InChIKeyJGAIOOIABYUHFU-UHFFFAOYSA-N
XLogP1.77
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.77
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-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368589
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111369856
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111368935
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368705
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
1-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368704
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369656
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369083
2-methyl-1-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111368558
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[(6-methoxynaphthalen-2-yl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369271
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111368717

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369451) is 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(\NCc1ccc(CN(C)C)cc1)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is JGAIOOIABYUHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O/c1-17(2)14-26-10-11-27-20(16-26)13-24-21(22-3)23-12-18-6-8-19(9-7-18)15-25(4)5/h6-9,17,20H,10-16H2,1-5H3,(H2,22,23,24).
What are the key properties of 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 375.56 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).