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

C19H32N4 — CID 111087115

IUPAC2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C19H32N4/c1-16(2)13-21-19(20)22-14-17-7-9-18(10-8-17)15-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22)
InChIKeyRECRROKEZBOSLU-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.12
Rot. Bonds6

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

2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine (PubChem CID 111087115) has the molecular formula C19H32N4 and a molecular weight of 316.49 g/mol. Its IUPAC name is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
PubChem CID111087115
Molecular FormulaC19H32N4
Molecular Weight316.49 g/mol
Exact Mass316.26
IUPAC Name2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C19H32N4/c1-16(2)13-21-19(20)22-14-17-7-9-18(10-8-17)15-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22)
InChIKeyRECRROKEZBOSLU-UHFFFAOYSA-N
XLogP3.12
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047400
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(2-methylpropyl)-2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine
CID 111080445
1-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110893080
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine (CID 111087115) is 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine is CC(C)CN/C(N)=N/Cc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
The InChIKey is RECRROKEZBOSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4/c1-16(2)13-21-19(20)22-14-17-7-9-18(10-8-17)15-23-11-5-3-4-6-12-23/h7-10,16H,3-6,11-15H2,1-2H3,(H3,20,21,22).
What are the key properties of 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine?
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine has a molecular weight of 316.49 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine is sourced from PubChem (CID 111087115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).