1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

C23H40IN5O2S — CID 111941152

IUPAC1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I
InChIInChI=1S/C23H39N5O2S.HI/c1-4-24-23(26-17-20-9-15-31-18-20)25-10-7-5-6-8-21(29)27-11-13-28(14-12-27)22(30)16-19(2)3;/h9,15,18-19H,4-8,10-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDJHCRYLEKQETPO-UHFFFAOYSA-N
MW577.58 g/mol
LogP3.70
Rot. Bonds11

About 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide

1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111941152) has the molecular formula C23H40IN5O2S and a molecular weight of 577.58 g/mol. Its IUPAC name is 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111941152
Molecular FormulaC23H40IN5O2S
Molecular Weight577.58 g/mol
Exact Mass577.19
IUPAC Name1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I
InChIInChI=1S/C23H39N5O2S.HI/c1-4-24-23(26-17-20-9-15-31-18-20)25-10-7-5-6-8-21(29)27-11-13-28(14-12-27)22(30)16-19(2)3;/h9,15,18-19H,4-8,10-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyDJHCRYLEKQETPO-UHFFFAOYSA-N
XLogP3.70
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940545
methyl 6-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111938946
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
1-[2-(azepan-1-yl)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940696
1-ethyl-3-(3-methylbutan-2-yl)-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111000522
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
tert-butyl 4-[2-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]piperazine-1-carboxylate
CID 111940735
1-(3-anilinopropyl)-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939426
2-methyl-1-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111897305
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-[2-(diethylamino)ethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111941186

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111941152) is 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCCCCCC(=O)N1CCN(C(=O)CC(C)C)CC1.I.
What is the InChIKey of 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is DJHCRYLEKQETPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O2S.HI/c1-4-24-23(26-17-20-9-15-31-18-20)25-10-7-5-6-8-21(29)27-11-13-28(14-12-27)22(30)16-19(2)3;/h9,15,18-19H,4-8,10-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 577.58 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111941152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).