2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide

C16H34IN5O — CID 111160379

IUPAC2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCN1CCN(C(C)=O)CC1)NCC.I
InChIInChI=1S/C16H33N5O.HI/c1-5-7-9-19(4)16(17-6-2)18-8-10-20-11-13-21(14-12-20)15(3)22;/h5-14H2,1-4H3,(H,17,18);1H
InChIKeyFWZPWTMPWCKAGU-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.47
Rot. Bonds7

About 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111160379) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111160379
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCCCN(C)/C(=N/CCN1CCN(C(C)=O)CC1)NCC.I
InChIInChI=1S/C16H33N5O.HI/c1-5-7-9-19(4)16(17-6-2)18-8-10-20-11-13-21(14-12-20)15(3)22;/h5-14H2,1-4H3,(H,17,18);1H
InChIKeyFWZPWTMPWCKAGU-UHFFFAOYSA-N
XLogP1.47
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111159773
1-butyl-3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111159466
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(2-chlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294910
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-1-methylguanidine
CID 111308448
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[(3,4-dichlorophenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111306340
1-butyl-3-ethyl-1-methyl-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111159043
methyl 3-[[[butyl(methyl)amino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111158696
1-butyl-3-ethyl-1-methyl-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111158271
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017357
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961064
4-acetyl-N-ethyl-N'-pentylpiperazine-1-carboximidamide;hydroiodide
CID 110963136
1-butyl-3-ethyl-2-[2-[ethyl(methyl)amino]ethyl]-1-methylguanidine
CID 111159221

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide (CID 111160379) is 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is CCCCN(C)/C(=N/CCN1CCN(C(C)=O)CC1)NCC.I.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is FWZPWTMPWCKAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-5-7-9-19(4)16(17-6-2)18-8-10-20-11-13-21(14-12-20)15(3)22;/h5-14H2,1-4H3,(H,17,18);1H.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide?
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-butyl-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111160379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).