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

C22H34N4O — CID 111208993

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H34N4O/c1-23-22(24-12-11-19-7-3-2-4-8-19)25-17-20-9-5-6-10-21(20)18-26-13-15-27-16-14-26/h5-7,9-10H,2-4,8,11-18H2,1H3,(H2,23,24,25)
InChIKeyQZXFCBJMHMGOEE-UHFFFAOYSA-N
MW370.54 g/mol
LogP3.07
Rot. Bonds7

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

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111208993) has the molecular formula C22H34N4O and a molecular weight of 370.54 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111208993
Molecular FormulaC22H34N4O
Molecular Weight370.54 g/mol
Exact Mass370.27
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C22H34N4O/c1-23-22(24-12-11-19-7-3-2-4-8-19)25-17-20-9-5-6-10-21(20)18-26-13-15-27-16-14-26/h5-7,9-10H,2-4,8,11-18H2,1H3,(H2,23,24,25)
InChIKeyQZXFCBJMHMGOEE-UHFFFAOYSA-N
XLogP3.07
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208423
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111208814
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111208815
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111209668
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111836159
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111374493
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
2-methyl-1-[2-(6-methyl-3-pyridinyl)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111839344
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111208993) is 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCC1=CCCCC1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is QZXFCBJMHMGOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O/c1-23-22(24-12-11-19-7-3-2-4-8-19)25-17-20-9-5-6-10-21(20)18-26-13-15-27-16-14-26/h5-7,9-10H,2-4,8,11-18H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 370.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111208993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).