1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

C25H34N4O3 — CID 111313028

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC1Cc2ccccc21)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C25H34N4O3/c1-26-25(27-16-20-14-18-6-4-5-7-21(18)20)28-17-22(29-10-12-32-13-11-29)19-8-9-23(30-2)24(15-19)31-3/h4-9,15,20,22H,10-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyNSFSZGCNMNICAJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.58
Rot. Bonds8

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (PubChem CID 111313028) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
PubChem CID111313028
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
SMILESC/N=C(/NCC1Cc2ccccc21)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1
InChIInChI=1S/C25H34N4O3/c1-26-25(27-16-20-14-18-6-4-5-7-21(18)20)28-17-22(29-10-12-32-13-11-29)19-8-9-23(30-2)24(15-19)31-3/h4-9,15,20,22H,10-14,16-17H2,1-3H3,(H2,26,27,28)
InChIKeyNSFSZGCNMNICAJ-UHFFFAOYSA-N
XLogP2.58
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111312923
1-[2-(tert-butylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111765359
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylguanidine
CID 111313118
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111266366
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111313016
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193780
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111313005
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312819
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine
CID 111967441
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111162126
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111312805
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine (CID 111313028) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is C/N=C(/NCC1Cc2ccccc21)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
The InChIKey is NSFSZGCNMNICAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-26-25(27-16-20-14-18-6-4-5-7-21(18)20)28-17-22(29-10-12-32-13-11-29)19-8-9-23(30-2)24(15-19)31-3/h4-9,15,20,22H,10-14,16-17H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine has a molecular weight of 438.57 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine is sourced from PubChem (CID 111313028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).