1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine

C19H37N5O — CID 111947273

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCC1CCCCC1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H37N5O/c1-17(25)24-15-13-23(14-16-24)12-11-22-19(20-2)21-10-6-9-18-7-4-3-5-8-18/h18H,3-16H2,1-2H3,(H2,20,21,22)
InChIKeyPMVDTUYWVXAUJI-UHFFFAOYSA-N
MW351.54 g/mol
LogP1.68
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine (PubChem CID 111947273) has the molecular formula C19H37N5O and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
PubChem CID111947273
Molecular FormulaC19H37N5O
Molecular Weight351.54 g/mol
Exact Mass351.30
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCC1CCCCC1)NCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C19H37N5O/c1-17(25)24-15-13-23(14-16-24)12-11-22-19(20-2)21-10-6-9-18-7-4-3-5-8-18/h18H,3-16H2,1-2H3,(H2,20,21,22)
InChIKeyPMVDTUYWVXAUJI-UHFFFAOYSA-N
XLogP1.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 51.68
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

1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111947361
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111398291
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867850
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371523
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473412
1-(3-cyclohexylpropyl)-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947622
1-(2-cyclopropylethyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111604792
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111839641
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977398

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine (CID 111947273) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine is C/N=C(\NCCCC1CCCCC1)NCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine?
The InChIKey is PMVDTUYWVXAUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O/c1-17(25)24-15-13-23(14-16-24)12-11-22-19(20-2)21-10-6-9-18-7-4-3-5-8-18/h18H,3-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine has a molecular weight of 351.54 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-cyclohexylpropyl)-2-methylguanidine is sourced from PubChem (CID 111947273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).