2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine

C17H25ClN4O — CID 120679680

IUPAC2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine
SMILESN/C(=N\Cc1cc(Cl)ccc1N1CCOCC1)NCC1CCC1
InChIInChI=1S/C17H25ClN4O/c18-15-4-5-16(22-6-8-23-9-7-22)14(10-15)12-21-17(19)20-11-13-2-1-3-13/h4-5,10,13H,1-3,6-9,11-12H2,(H3,19,20,21)
InChIKeyPSWPCKLHKSDPLW-UHFFFAOYSA-N
MW336.87 g/mol
LogP2.38
Rot. Bonds5

About 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine

2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine (PubChem CID 120679680) has the molecular formula C17H25ClN4O and a molecular weight of 336.87 g/mol. Its IUPAC name is 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine.

Molecular Properties

Compound Name2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine
PubChem CID120679680
Molecular FormulaC17H25ClN4O
Molecular Weight336.87 g/mol
Exact Mass336.17
IUPAC Name2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine
SMILESN/C(=N\Cc1cc(Cl)ccc1N1CCOCC1)NCC1CCC1
InChIInChI=1S/C17H25ClN4O/c18-15-4-5-16(22-6-8-23-9-7-22)14(10-15)12-21-17(19)20-11-13-2-1-3-13/h4-5,10,13H,1-3,6-9,11-12H2,(H3,19,20,21)
InChIKeyPSWPCKLHKSDPLW-UHFFFAOYSA-N
XLogP2.38
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine?
The IUPAC name of 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine (CID 120679680) is 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine.
What is the SMILES notation for 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine?
The canonical SMILES for 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine is N/C(=N\Cc1cc(Cl)ccc1N1CCOCC1)NCC1CCC1.
What is the InChIKey of 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine?
The InChIKey is PSWPCKLHKSDPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O/c18-15-4-5-16(22-6-8-23-9-7-22)14(10-15)12-21-17(19)20-11-13-2-1-3-13/h4-5,10,13H,1-3,6-9,11-12H2,(H3,19,20,21).
What are the key properties of 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine?
2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine has a molecular weight of 336.87 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine is sourced from PubChem (CID 120679680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).