2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

C19H31BrN4O3 — CID 110972705

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCCN1CCOCC1
InChIInChI=1S/C19H31BrN4O3/c1-4-21-19(22-6-5-7-24-8-10-27-11-9-24)23-14-15-12-17(25-2)18(26-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H2,21,22,23)
InChIKeyWBUHQEOVAHWUPR-UHFFFAOYSA-N
MW443.39 g/mol
LogP2.24
Rot. Bonds9

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110972705) has the molecular formula C19H31BrN4O3 and a molecular weight of 443.39 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110972705
Molecular FormulaC19H31BrN4O3
Molecular Weight443.39 g/mol
Exact Mass442.16
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCCN1CCOCC1
InChIInChI=1S/C19H31BrN4O3/c1-4-21-19(22-6-5-7-24-8-10-27-11-9-24)23-14-15-12-17(25-2)18(26-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H2,21,22,23)
InChIKeyWBUHQEOVAHWUPR-UHFFFAOYSA-N
XLogP2.24
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111098935
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-butyl-3-ethylguanidine
CID 111149776
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110971584
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972552
1-ethyl-2-[(3-methoxy-4-propoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971475
2-[(4-bromothiophen-2-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972763
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187587
2-[3-(3,4-dimethoxyphenyl)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110971855
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972299
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111564569
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972268
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111391270

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine (CID 110972705) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCCCN1CCOCC1.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is WBUHQEOVAHWUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN4O3/c1-4-21-19(22-6-5-7-24-8-10-27-11-9-24)23-14-15-12-17(25-2)18(26-3)13-16(15)20/h12-13H,4-11,14H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 443.39 g/mol, XLogP of 2.24, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110972705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).