2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C24H41IN6O2 — CID 111192499

IUPAC2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1.I
InChIInChI=1S/C24H40N6O2.HI/c1-20(2)19-23(32)30-17-15-29(16-18-30)22(31)10-5-4-7-13-27-24(25-3)28-14-11-21-9-6-8-12-26-21;/h6,8-9,12,20H,4-5,7,10-11,13-19H2,1-3H3,(H2,25,27,28);1H
InChIKeySJFIHUGKKMYOPS-UHFFFAOYSA-N
MW572.54 g/mol
LogP2.68
Rot. Bonds11

About 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192499) has the molecular formula C24H41IN6O2 and a molecular weight of 572.54 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111192499
Molecular FormulaC24H41IN6O2
Molecular Weight572.54 g/mol
Exact Mass572.23
IUPAC Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1.I
InChIInChI=1S/C24H40N6O2.HI/c1-20(2)19-23(32)30-17-15-29(16-18-30)22(31)10-5-4-7-13-27-24(25-3)28-14-11-21-9-6-8-12-26-21;/h6,8-9,12,20H,4-5,7,10-11,13-19H2,1-3H3,(H2,25,27,28);1H
InChIKeySJFIHUGKKMYOPS-UHFFFAOYSA-N
XLogP2.68
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 52.68
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-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192500
2-methyl-1-(5-piperidin-1-ylpentyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111782050
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940545
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897305
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
1-(5-methoxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191752
tert-butyl 4-[3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propyl]piperazine-1-carboxylate
CID 111192556
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590
2,2-dimethyl-N-[2-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111193761
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194275
1-(5-cyclohexyloxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762409

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192499) is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1.I.
What is the InChIKey of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is SJFIHUGKKMYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2.HI/c1-20(2)19-23(32)30-17-15-29(16-18-30)22(31)10-5-4-7-13-27-24(25-3)28-14-11-21-9-6-8-12-26-21;/h6,8-9,12,20H,4-5,7,10-11,13-19H2,1-3H3,(H2,25,27,28);1H.
What are the key properties of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 572.54 g/mol, XLogP of 2.68, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).