2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

C24H36IN5O — CID 111084852

IUPAC2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(CN3CCCN(C)CC3)cc2)cc1.I
InChIInChI=1S/C24H35N5O.HI/c1-19(2)30-23-11-9-22(10-12-23)27-24(25)26-17-20-5-7-21(8-6-20)18-29-14-4-13-28(3)15-16-29;/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyRALNSDAHOHTCPM-UHFFFAOYSA-N
MW537.49 g/mol
LogP4.16
Rot. Bonds7

About 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide

2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (PubChem CID 111084852) has the molecular formula C24H36IN5O and a molecular weight of 537.49 g/mol. Its IUPAC name is 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
PubChem CID111084852
Molecular FormulaC24H36IN5O
Molecular Weight537.49 g/mol
Exact Mass537.20
IUPAC Name2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
SMILESCC(C)Oc1ccc(N/C(N)=N/Cc2ccc(CN3CCCN(C)CC3)cc2)cc1.I
InChIInChI=1S/C24H35N5O.HI/c1-19(2)30-23-11-9-22(10-12-23)27-24(25)26-17-20-5-7-21(8-6-20)18-29-14-4-13-28(3)15-16-29;/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27);1H
InChIKeyRALNSDAHOHTCPM-UHFFFAOYSA-N
XLogP4.16
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111053425
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
1-phenyl-2-[(4-propan-2-yloxyphenyl)methyl]guanidine
CID 110893205
2-[(1-methylpyrazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111081485
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111089854
2-[[4-(2-methoxyethylamino)phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111089855
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111087128
2-[4-(4-ethylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111060405
2-(1,3-benzodioxol-5-ylmethyl)-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 119117096

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide (CID 111084852) is 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is CC(C)Oc1ccc(N/C(N)=N/Cc2ccc(CN3CCCN(C)CC3)cc2)cc1.I.
What is the InChIKey of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
The InChIKey is RALNSDAHOHTCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O.HI/c1-19(2)30-23-11-9-22(10-12-23)27-24(25)26-17-20-5-7-21(8-6-20)18-29-14-4-13-28(3)15-16-29;/h5-12,19H,4,13-18H2,1-3H3,(H3,25,26,27);1H.
What are the key properties of 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide?
2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide has a molecular weight of 537.49 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111084852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).