2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

C15H24BrN3O2 — CID 111235713

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)NC(C)COC
InChIInChI=1S/C15H24BrN3O2/c1-5-17-15(19-11(2)10-20-3)18-9-12-6-7-14(21-4)13(16)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyNBCVZCAUAQKILX-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.55
Rot. Bonds7

About 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine

2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (PubChem CID 111235713) has the molecular formula C15H24BrN3O2 and a molecular weight of 358.28 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
PubChem CID111235713
Molecular FormulaC15H24BrN3O2
Molecular Weight358.28 g/mol
Exact Mass357.11
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(Br)c1)NC(C)COC
InChIInChI=1S/C15H24BrN3O2/c1-5-17-15(19-11(2)10-20-3)18-9-12-6-7-14(21-4)13(16)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19)
InChIKeyNBCVZCAUAQKILX-UHFFFAOYSA-N
XLogP2.55
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.55
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'}

Analyze 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]-1,3-diethylguanidine
CID 91642147
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236003
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111234234
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237813
2-benzyl-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236133
1-ethyl-3-(1-methoxypropan-2-yl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111237091
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235951
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234708
1-butan-2-yl-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110943269
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237549
1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116513322

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine (CID 111235713) is 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is CCN/C(=N\Cc1ccc(OC)c(Br)c1)NC(C)COC.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
The InChIKey is NBCVZCAUAQKILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O2/c1-5-17-15(19-11(2)10-20-3)18-9-12-6-7-14(21-4)13(16)8-12/h6-8,11H,5,9-10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine?
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine has a molecular weight of 358.28 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine is sourced from PubChem (CID 111235713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).