2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

C22H30N4O — CID 111087103

IUPAC2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(CN3CCCCCC3)cc2)c1
InChIInChI=1S/C22H30N4O/c1-27-21-8-6-7-20(15-21)25-22(23)24-16-18-9-11-19(12-10-18)17-26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H3,23,24,25)
InChIKeyBJTLBTPPQHIWOL-UHFFFAOYSA-N
MW366.51 g/mol
LogP4.00
Rot. Bonds6

About 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (PubChem CID 111087103) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
PubChem CID111087103
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine
SMILESCOc1cccc(N/C(N)=N/Cc2ccc(CN3CCCCCC3)cc2)c1
InChIInChI=1S/C22H30N4O/c1-27-21-8-6-7-20(15-21)25-22(23)24-16-18-9-11-19(12-10-18)17-26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H3,23,24,25)
InChIKeyBJTLBTPPQHIWOL-UHFFFAOYSA-N
XLogP4.00
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 54.00
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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Related Compounds

1-(3-methoxyphenyl)-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111036630
1-(3-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035328
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111048806
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111087104
1-(3-methoxyphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063059
N-[3-[[[amino-(3-methoxyanilino)methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076600
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
1-(3-methoxyphenyl)-2-[(4-phenoxyphenyl)methyl]guanidine;hydroiodide
CID 111063263
1-(3,4-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine (CID 111087103) is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is COc1cccc(N/C(N)=N/Cc2ccc(CN3CCCCCC3)cc2)c1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
The InChIKey is BJTLBTPPQHIWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-27-21-8-6-7-20(15-21)25-22(23)24-16-18-9-11-19(12-10-18)17-26-13-4-2-3-5-14-26/h6-12,15H,2-5,13-14,16-17H2,1H3,(H3,23,24,25).
What are the key properties of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine?
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine has a molecular weight of 366.51 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3-methoxyphenyl)guanidine is sourced from PubChem (CID 111087103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).