1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

C23H39N5O — CID 111053565

IUPAC1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H39N5O/c1-19-14-20(2)17-28(16-19)18-22-6-4-21(5-7-22)15-26-23(24-3)25-8-9-27-10-12-29-13-11-27/h4-7,19-20H,8-18H2,1-3H3,(H2,24,25,26)
InChIKeyFKEAVEVBWLTMER-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.16
Rot. Bonds7

About 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine

1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111053565) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
PubChem CID111053565
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC Name1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
SMILESC/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C23H39N5O/c1-19-14-20(2)17-28(16-19)18-22-6-4-21(5-7-22)15-26-23(24-3)25-8-9-27-10-12-29-13-11-27/h4-7,19-20H,8-18H2,1-3H3,(H2,24,25,26)
InChIKeyFKEAVEVBWLTMER-UHFFFAOYSA-N
XLogP2.16
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.16
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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(4-bromophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111749839
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053889
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(3-morpholin-4-ylpropyl)urea
CID 47038651
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643743
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
2-methyl-1-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111082865
1-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053537
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111945853
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
1-[(4-chlorophenyl)methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111130958

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine (CID 111053565) is 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is C/N=C(\NCCN1CCOCC1)NCc1ccc(CN2CC(C)CC(C)C2)cc1.
What is the InChIKey of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is FKEAVEVBWLTMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-19-14-20(2)17-28(16-19)18-22-6-4-21(5-7-22)15-26-23(24-3)25-8-9-27-10-12-29-13-11-27/h4-7,19-20H,8-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine?
1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 401.60 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111053565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).