1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

C27H42IN5 — CID 111233702

IUPAC1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCC(c2ccccc2)c2ccccc2)CC1.I
InChIInChI=1S/C27H41N5.HI/c1-4-31-17-19-32(20-18-31)22-23(2)21-30-27(28-3)29-16-15-26(24-11-7-5-8-12-24)25-13-9-6-10-14-25;/h5-14,23,26H,4,15-22H2,1-3H3,(H2,28,29,30);1H
InChIKeyXKKXXOLOGJHTAE-UHFFFAOYSA-N
MW563.57 g/mol
LogP4.27
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide

1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (PubChem CID 111233702) has the molecular formula C27H42IN5 and a molecular weight of 563.57 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
PubChem CID111233702
Molecular FormulaC27H42IN5
Molecular Weight563.57 g/mol
Exact Mass563.25
IUPAC Name1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCC(c2ccccc2)c2ccccc2)CC1.I
InChIInChI=1S/C27H41N5.HI/c1-4-31-17-19-32(20-18-31)22-23(2)21-30-27(28-3)29-16-15-26(24-11-7-5-8-12-24)25-13-9-6-10-14-25;/h5-14,23,26H,4,15-22H2,1-3H3,(H2,28,29,30);1H
InChIKeyXKKXXOLOGJHTAE-UHFFFAOYSA-N
XLogP4.27
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.57
LogP ≤ 54.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(diethylamino)-2-phenylethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111011230
1-(2,2-diphenylethyl)-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111356839
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640958
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856343
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-phenylethyl)guanidine
CID 110949950
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326758
1-(3,3-diphenylpropyl)-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111233624

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide (CID 111233702) is 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is CCN1CCN(CC(C)CN/C(=N/C)NCCC(c2ccccc2)c2ccccc2)CC1.I.
What is the InChIKey of 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
The InChIKey is XKKXXOLOGJHTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N5.HI/c1-4-31-17-19-32(20-18-31)22-23(2)21-30-27(28-3)29-16-15-26(24-11-7-5-8-12-24)25-13-9-6-10-14-25;/h5-14,23,26H,4,15-22H2,1-3H3,(H2,28,29,30);1H.
What are the key properties of 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide?
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide has a molecular weight of 563.57 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111233702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).