1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

C21H34N4O — CID 111891073

IUPAC1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H34N4O/c1-4-17(5-2)15-23-21(22-3)24-16-18-9-11-19(12-10-18)20(26)25-13-7-6-8-14-25/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyHAXHUKYUFJCDEC-UHFFFAOYSA-N
MW358.53 g/mol
LogP3.41
Rot. Bonds7

About 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine

1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111891073) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111891073
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1
InChIInChI=1S/C21H34N4O/c1-4-17(5-2)15-23-21(22-3)24-16-18-9-11-19(12-10-18)20(26)25-13-7-6-8-14-25/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,23,24)
InChIKeyHAXHUKYUFJCDEC-UHFFFAOYSA-N
XLogP3.41
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110953717
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111231046
1,2-dimethyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110918753
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111709753
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393978
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111890351
4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111891794
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471814
2-methyl-1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257409
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111844565
1-(3-butoxypropyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111238789
N,N-diethyl-4-[[[N-(2-ethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111890457

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine (CID 111891073) is 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is CCC(CC)CN/C(=N\C)NCc1ccc(C(=O)N2CCCCC2)cc1.
What is the InChIKey of 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is HAXHUKYUFJCDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-4-17(5-2)15-23-21(22-3)24-16-18-9-11-19(12-10-18)20(26)25-13-7-6-8-14-25/h9-12,17H,4-8,13-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine?
1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 358.53 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111891073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).