1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

C20H36IN5O — CID 111062348

IUPAC1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-17-7-6-8-19(15-17)25-13-11-24(12-14-25)10-5-4-9-22-20(21)23-18(2)16-26-3;/h6-8,15,18H,4-5,9-14,16H2,1-3H3,(H3,21,22,23);1H
InChIKeyQIFSDBMNXPHQAQ-UHFFFAOYSA-N
MW489.45 g/mol
LogP2.45
Rot. Bonds9

About 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (PubChem CID 111062348) has the molecular formula C20H36IN5O and a molecular weight of 489.45 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
PubChem CID111062348
Molecular FormulaC20H36IN5O
Molecular Weight489.45 g/mol
Exact Mass489.20
IUPAC Name1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C20H35N5O.HI/c1-17-7-6-8-19(15-17)25-13-11-24(12-14-25)10-5-4-9-22-20(21)23-18(2)16-26-3;/h6-8,15,18H,4-5,9-14,16H2,1-3H3,(H3,21,22,23);1H
InChIKeyQIFSDBMNXPHQAQ-UHFFFAOYSA-N
XLogP2.45
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-methoxypropan-2-yl)-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111058946
1-(2-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062287
1-(3-methoxyphenyl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111062285
2-[4-(4-benzylpiperidin-1-yl)butyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111807935
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
1-(1-methoxypropan-2-yl)-2-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111077790
1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111062236
2-methyl-1-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 75532336
1-ethyl-3-(2-methoxyethyl)-2-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 110940506
1-propan-2-yl-2-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 111058937
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
N'-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]morpholine-4-carboximidamide
CID 75511967

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide (CID 111062348) is 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CCCCN1CCN(c2cccc(C)c2)CC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
The InChIKey is QIFSDBMNXPHQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O.HI/c1-17-7-6-8-19(15-17)25-13-11-24(12-14-25)10-5-4-9-22-20(21)23-18(2)16-26-3;/h6-8,15,18H,4-5,9-14,16H2,1-3H3,(H3,21,22,23);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide has a molecular weight of 489.45 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide is sourced from PubChem (CID 111062348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).