2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine

C25H41N5O2 — CID 111098613

IUPAC2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCN/C(=N/Cc2ccccc2)N(C)C)CC1
InChIInChI=1S/C25H41N5O2/c1-21(2)19-24(32)30-17-15-29(16-18-30)23(31)13-9-6-10-14-26-25(28(3)4)27-20-22-11-7-5-8-12-22/h5,7-8,11-12,21H,6,9-10,13-20H2,1-4H3,(H,26,27)
InChIKeyFOTAJOZOUMFETM-UHFFFAOYSA-N
MW443.64 g/mol
LogP2.97
Rot. Bonds10

About 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine

2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine (PubChem CID 111098613) has the molecular formula C25H41N5O2 and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
PubChem CID111098613
Molecular FormulaC25H41N5O2
Molecular Weight443.64 g/mol
Exact Mass443.33
IUPAC Name2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
SMILESCC(C)CC(=O)N1CCN(C(=O)CCCCCN/C(=N/Cc2ccccc2)N(C)C)CC1
InChIInChI=1S/C25H41N5O2/c1-21(2)19-24(32)30-17-15-29(16-18-30)23(31)13-9-6-10-14-26-25(28(3)4)27-20-22-11-7-5-8-12-22/h5,7-8,11-12,21H,6,9-10,13-20H2,1-4H3,(H,26,27)
InChIKeyFOTAJOZOUMFETM-UHFFFAOYSA-N
XLogP2.97
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.64
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
CID 111072414
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
CID 119316226
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
2-benzyl-1,1-dimethyl-3-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029187
2-benzyl-1,1-dimethyl-3-(6-methylsulfanylhexyl)guanidine;hydroiodide
CID 110032058

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine (CID 111098613) is 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine is CC(C)CC(=O)N1CCN(C(=O)CCCCCN/C(=N/Cc2ccccc2)N(C)C)CC1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
The InChIKey is FOTAJOZOUMFETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O2/c1-21(2)19-24(32)30-17-15-29(16-18-30)23(31)13-9-6-10-14-26-25(28(3)4)27-20-22-11-7-5-8-12-22/h5,7-8,11-12,21H,6,9-10,13-20H2,1-4H3,(H,26,27).
What are the key properties of 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine?
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine has a molecular weight of 443.64 g/mol, XLogP of 2.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine is sourced from PubChem (CID 111098613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).