1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

C18H32IN5O — CID 111832488

IUPAC1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C18H31N5O.HI/c1-19-18(21-14-16-15-22(2)11-12-23(16)3)20-10-7-13-24-17-8-5-4-6-9-17;/h4-6,8-9,16H,7,10-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQVRBTEQQDKJYBM-UHFFFAOYSA-N
MW461.39 g/mol
LogP1.48
Rot. Bonds7

About 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide

1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (PubChem CID 111832488) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
PubChem CID111832488
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCN1C.I
InChIInChI=1S/C18H31N5O.HI/c1-19-18(21-14-16-15-22(2)11-12-23(16)3)20-10-7-13-24-17-8-5-4-6-9-17;/h4-6,8-9,16H,7,10-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyQVRBTEQQDKJYBM-UHFFFAOYSA-N
XLogP1.48
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 51.48
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

2-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418828
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-(2-phenoxyethyl)guanidine
CID 111006759
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111829389
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111417555
1-(3-butoxypropyl)-3-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methylguanidine
CID 111829390
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3-phenoxypropyl)guanidine
CID 111418107
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111831282
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111830991
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111392800
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111831222
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417474

Frequently Asked Questions

What is the IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide (CID 111832488) is 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is C/N=C(\NCCCOc1ccccc1)NCC1CN(C)CCN1C.I.
What is the InChIKey of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
The InChIKey is QVRBTEQQDKJYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-19-18(21-14-16-15-22(2)11-12-23(16)3)20-10-7-13-24-17-8-5-4-6-9-17;/h4-6,8-9,16H,7,10-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide?
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide is sourced from PubChem (CID 111832488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).