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

C22H37N5O2S — CID 111940545

IUPAC2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccsc1
InChIInChI=1S/C22H37N5O2S/c1-18(2)15-21(29)27-12-10-26(11-13-27)20(28)7-5-4-6-9-24-22(23-3)25-16-19-8-14-30-17-19/h8,14,17-18H,4-7,9-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyUXVHLTJAFRXQKT-UHFFFAOYSA-N
MW435.64 g/mol
LogP2.69
Rot. Bonds10

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

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940545) has the molecular formula C22H37N5O2S and a molecular weight of 435.64 g/mol. Its IUPAC name is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940545
Molecular FormulaC22H37N5O2S
Molecular Weight435.64 g/mol
Exact Mass435.27
IUPAC Name2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccsc1
InChIInChI=1S/C22H37N5O2S/c1-18(2)15-21(29)27-12-10-26(11-13-27)20(28)7-5-4-6-9-24-22(23-3)25-16-19-8-14-30-17-19/h8,14,17-18H,4-7,9-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyUXVHLTJAFRXQKT-UHFFFAOYSA-N
XLogP2.69
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.64
LogP ≤ 52.69
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

1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897305
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111192500
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192499
2-methyl-1-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940523
2-methyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111928493
N,N-dimethyl-3-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]propanamide
CID 111938985
1-(3-cyclopentyloxypropyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941394
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941414
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580
2,2-dimethyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111941165
2-amino-2-methyl-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide
CID 119316225

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine (CID 111940545) is 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1)NCc1ccsc1.
What is the InChIKey of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is UXVHLTJAFRXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2S/c1-18(2)15-21(29)27-12-10-26(11-13-27)20(28)7-5-4-6-9-24-22(23-3)25-16-19-8-14-30-17-19/h8,14,17-18H,4-7,9-13,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine?
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 435.64 g/mol, XLogP of 2.69, 10 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-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).