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

C27H39N5O — CID 111375355

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C27H39N5O/c1-28-27(29-19-23-9-3-5-11-25(23)21-31-13-7-2-8-14-31)30-20-24-10-4-6-12-26(24)22-32-15-17-33-18-16-32/h3-6,9-12H,2,7-8,13-22H2,1H3,(H2,28,29,30)
InChIKeyNFUFIVXUAYKMGH-UHFFFAOYSA-N
MW449.64 g/mol
LogP3.37
Rot. Bonds8

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

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111375355) has the molecular formula C27H39N5O and a molecular weight of 449.64 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111375355
Molecular FormulaC27H39N5O
Molecular Weight449.64 g/mol
Exact Mass449.32
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccccc1CN1CCCCC1)NCc1ccccc1CN1CCOCC1
InChIInChI=1S/C27H39N5O/c1-28-27(29-19-23-9-3-5-11-25(23)21-31-13-7-2-8-14-31)30-20-24-10-4-6-12-26(24)22-32-15-17-33-18-16-32/h3-6,9-12H,2,7-8,13-22H2,1H3,(H2,28,29,30)
InChIKeyNFUFIVXUAYKMGH-UHFFFAOYSA-N
XLogP3.37
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 53.37
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-methyl-3-pyrrolidin-1-ylpropyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375481
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982336
1-tert-butyl-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966603
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine
CID 111839301
2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411698
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111411580
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374717
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111998863

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine (CID 111375355) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccccc1CN1CCCCC1)NCc1ccccc1CN1CCOCC1.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is NFUFIVXUAYKMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N5O/c1-28-27(29-19-23-9-3-5-11-25(23)21-31-13-7-2-8-14-31)30-20-24-10-4-6-12-26(24)22-32-15-17-33-18-16-32/h3-6,9-12H,2,7-8,13-22H2,1H3,(H2,28,29,30).
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 449.64 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111375355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).