1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

C16H34IN5O — CID 110977400

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-17-16(18-7-6-14(2)3)19-8-9-20-10-12-21(13-11-20)15(4)22;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLDHVZJZGOKXAHN-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.37
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 110977400) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
PubChem CID110977400
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(C)C)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-17-16(18-7-6-14(2)3)19-8-9-20-10-12-21(13-11-20)15(4)22;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H
InChIKeyLDHVZJZGOKXAHN-UHFFFAOYSA-N
XLogP1.37
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.37
H-Bond Donors ≤ 52
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

2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188316
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111890795
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971730
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
CID 111127254
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977398
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(4-ethoxybutyl)-3-ethylguanidine
CID 111943963
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111386580
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclopentylpropyl)-3-ethylguanidine
CID 111946411
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[3-(cyclopropylmethoxy)propyl]-3-ethylguanidine;hydroiodide
CID 111390640
2-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111382697
tert-butyl N-[3-[[[2-(4-acetylpiperazin-1-yl)ethylamino]-(ethylamino)methylidene]amino]propyl]carbamate
CID 111886269
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-(3-cyclohexylpropyl)-3-ethylguanidine
CID 111947275

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide (CID 110977400) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is CCN/C(=N\CCC(C)C)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is LDHVZJZGOKXAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-5-17-16(18-7-6-14(2)3)19-8-9-20-10-12-21(13-11-20)15(4)22;/h14H,5-13H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.37, 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-ethyl-2-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 110977400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).