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

C24H40N6O2 — CID 111192500

IUPAC2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1
InChIInChI=1S/C24H40N6O2/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)
InChIKeyBPEGGNWTGAMWKV-UHFFFAOYSA-N
MW444.62 g/mol
LogP2.07
Rot. Bonds11

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

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111192500) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111192500
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1
InChIInChI=1S/C24H40N6O2/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)
InChIKeyBPEGGNWTGAMWKV-UHFFFAOYSA-N
XLogP2.07
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 52.07
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'}

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Related Compounds

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192499
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-(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-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111828408
1-(5-cyclohexyloxypentyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762409
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192768
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
2-methyl-1-[3-(4-propan-2-ylphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111549212
1-butan-2-yl-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 75534590

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?
The IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111192500) is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCCc1ccccn1.
What is the InChIKey of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is BPEGGNWTGAMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O2/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).
What are the key properties of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 444.62 g/mol, XLogP of 2.07, 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 is sourced from PubChem (CID 111192500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).