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

C23H41N5O — CID 111369083

IUPAC2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN(C)C(C)C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H41N5O/c1-18(2)15-28-11-12-29-22(17-28)14-26-23(24-5)25-13-20-9-7-8-10-21(20)16-27(6)19(3)4/h7-10,18-19,22H,11-17H2,1-6H3,(H2,24,25,26)
InChIKeyFYJCKSNTPAPCCQ-UHFFFAOYSA-N
MW403.62 g/mol
LogP2.55
Rot. Bonds9

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

2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (PubChem CID 111369083) has the molecular formula C23H41N5O and a molecular weight of 403.62 g/mol. Its IUPAC name is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
PubChem CID111369083
Molecular FormulaC23H41N5O
Molecular Weight403.62 g/mol
Exact Mass403.33
IUPAC Name2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CN(C)C(C)C)NCC1CN(CC(C)C)CCO1
InChIInChI=1S/C23H41N5O/c1-18(2)15-28-11-12-29-22(17-28)14-26-23(24-5)25-13-20-9-7-8-10-21(20)16-27(6)19(3)4/h7-10,18-19,22H,11-17H2,1-6H3,(H2,24,25,26)
InChIKeyFYJCKSNTPAPCCQ-UHFFFAOYSA-N
XLogP2.55
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.55
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-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369451
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111368825
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111368970
1-[[3-(dimethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369908
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111362478
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111369115
1-[(3-chlorophenyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111175788
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine
CID 111340231
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine;hydroiodide
CID 111369932
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111369348
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(2-phenoxypropyl)guanidine;hydroiodide
CID 111788656

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine (CID 111369083) is 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is C/N=C(/NCc1ccccc1CN(C)C(C)C)NCC1CN(CC(C)C)CCO1.
What is the InChIKey of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
The InChIKey is FYJCKSNTPAPCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O/c1-18(2)15-28-11-12-29-22(17-28)14-26-23(24-5)25-13-20-9-7-8-10-21(20)16-27(6)19(3)4/h7-10,18-19,22H,11-17H2,1-6H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine?
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine has a molecular weight of 403.62 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[4-(2-methylpropyl)morpholin-2-yl]methyl]guanidine is sourced from PubChem (CID 111369083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).