1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine

C19H37N5O2 — CID 111098563

IUPAC1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H37N5O2/c1-4-9-21-19(20)22-10-7-5-6-8-17(25)23-11-13-24(14-12-23)18(26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,20,21,22)
InChIKeyLNEQLRJTWANBBD-UHFFFAOYSA-N
MW367.54 g/mol
LogP1.58
Rot. Bonds10

About 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine

1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine (PubChem CID 111098563) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
PubChem CID111098563
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Name1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1
InChIInChI=1S/C19H37N5O2/c1-4-9-21-19(20)22-10-7-5-6-8-17(25)23-11-13-24(14-12-23)18(26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,20,21,22)
InChIKeyLNEQLRJTWANBBD-UHFFFAOYSA-N
XLogP1.58
TPSA91.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 51.58
H-Bond Donors ≤ 52
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-[(1-ethylpyrrolidin-2-yl)methyl]-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098603
3-amino-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide;hydrochloride
CID 119316226
2-amino-2-methyl-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]propanamide
CID 119316225
N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]piperidine-4-carboxamide;hydrochloride
CID 119316230
1-(4-ethylphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098586
2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-1-(4-methylphenyl)guanidine
CID 111098585
5-[(N'-propylcarbamimidoyl)amino]pentanoic acid
CID 163528176
1-(4-methoxyphenyl)-2-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine;hydroiodide
CID 111098552
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-propylguanidine;hydroiodide
CID 111811089
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-hexylguanidine;hydroiodide
CID 111810799
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941152

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine?
The IUPAC name of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine (CID 111098563) is 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine.
What is the SMILES notation for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine?
The canonical SMILES for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine is CCC/N=C(\N)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.
What is the InChIKey of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine?
The InChIKey is LNEQLRJTWANBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-4-9-21-19(20)22-10-7-5-6-8-17(25)23-11-13-24(14-12-23)18(26)15-16(2)3/h16H,4-15H2,1-3H3,(H3,20,21,22).
What are the key properties of 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine?
1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine has a molecular weight of 367.54 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-propylguanidine is sourced from PubChem (CID 111098563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).