1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

C20H33IN4O — CID 111149537

IUPAC1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C(=O)N2CCCCC2)cc1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-3-5-13-22-20(21-4-2)23-16-17-9-11-18(12-10-17)19(25)24-14-7-6-8-15-24;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyKTEXYCKDGIWETL-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.79
Rot. Bonds7

About 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide

1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111149537) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111149537
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC Name1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1ccc(C(=O)N2CCCCC2)cc1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-3-5-13-22-20(21-4-2)23-16-17-9-11-18(12-10-17)19(25)24-14-7-6-8-15-24;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyKTEXYCKDGIWETL-UHFFFAOYSA-N
XLogP3.79
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-ethyl-3-(3-methoxypropyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 110975211
1-(4-ethoxybutyl)-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111943938
1-ethyl-3-(2-phenylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111134128
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111928621
1-butyl-2-[[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111151227
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111279446
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111635426
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111971713
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436
1-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192875
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111711916

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide (CID 111149537) is 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is CCCCN/C(=N/Cc1ccc(C(=O)N2CCCCC2)cc1)NCC.I.
What is the InChIKey of 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is KTEXYCKDGIWETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-3-5-13-22-20(21-4-2)23-16-17-9-11-18(12-10-17)19(25)24-14-7-6-8-15-24;/h9-12H,3-8,13-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide?
1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-ethyl-2-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111149537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).