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

C18H30N4O — CID 111178482

IUPAC2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCC(C)C
InChIInChI=1S/C18H30N4O/c1-15(2)12-20-18(19-3)21-13-16-4-6-17(7-5-16)14-22-8-10-23-11-9-22/h4-7,15H,8-14H2,1-3H3,(H2,19,20,21)
InChIKeyBKFNEGOVUGNRQM-UHFFFAOYSA-N
MW318.47 g/mol
LogP1.84
Rot. Bonds6

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

2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111178482) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
PubChem CID111178482
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCC(C)C
InChIInChI=1S/C18H30N4O/c1-15(2)12-20-18(19-3)21-13-16-4-6-17(7-5-16)14-22-8-10-23-11-9-22/h4-7,15H,8-14H2,1-3H3,(H2,19,20,21)
InChIKeyBKFNEGOVUGNRQM-UHFFFAOYSA-N
XLogP1.84
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 51.84
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'}

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Related Compounds

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
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111971699
1-(1-methoxypropan-2-yl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111236701
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036407
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111202091
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111893773
1-(2-ethoxyethyl)-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111896616
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970419
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110913818
1-[(4-chlorophenyl)methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111131390

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine (CID 111178482) is 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CN2CCOCC2)cc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is BKFNEGOVUGNRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-15(2)12-20-18(19-3)21-13-16-4-6-17(7-5-16)14-22-8-10-23-11-9-22/h4-7,15H,8-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 318.47 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111178482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).