1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

C21H36N4O — CID 111195588

IUPAC1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H36N4O/c1-4-5-6-7-18(2)24-21(22-3)23-16-19-8-10-20(11-9-19)17-25-12-14-26-15-13-25/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyYZCAZOGBNBTNMG-UHFFFAOYSA-N
MW360.55 g/mol
LogP3.15
Rot. Bonds9

About 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine

1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111195588) has the molecular formula C21H36N4O and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111195588
Molecular FormulaC21H36N4O
Molecular Weight360.55 g/mol
Exact Mass360.29
IUPAC Name1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESCCCCCC(C)N/C(=N\C)NCc1ccc(CN2CCOCC2)cc1
InChIInChI=1S/C21H36N4O/c1-4-5-6-7-18(2)24-21(22-3)23-16-19-8-10-20(11-9-19)17-25-12-14-26-15-13-25/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24)
InChIKeyYZCAZOGBNBTNMG-UHFFFAOYSA-N
XLogP3.15
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701
2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111178482
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111793301
1-butan-2-yl-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 110944242
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111232589
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
1-[(4-fluorophenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111194837
2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110998568
2-methyl-1-propan-2-yl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111125403

Frequently Asked Questions

What is the IUPAC name of 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111195588) is 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is CCCCCC(C)N/C(=N\C)NCc1ccc(CN2CCOCC2)cc1.
What is the InChIKey of 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is YZCAZOGBNBTNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O/c1-4-5-6-7-18(2)24-21(22-3)23-16-19-8-10-20(11-9-19)17-25-12-14-26-15-13-25/h8-11,18H,4-7,12-17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 360.55 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).