1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

C19H31N5O — CID 110978665

IUPAC1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCC(C)C
InChIInChI=1S/C19H31N5O/c1-4-20-19(22-10-9-15(2)3)23-13-16-5-7-17(8-6-16)24-12-11-21-18(25)14-24/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyLPBNDMFZUOMDPE-UHFFFAOYSA-N
MW345.49 g/mol
LogP1.72
Rot. Bonds7

About 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine

1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (PubChem CID 110978665) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
PubChem CID110978665
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCC(C)C
InChIInChI=1S/C19H31N5O/c1-4-20-19(22-10-9-15(2)3)23-13-16-5-7-17(8-6-16)24-12-11-21-18(25)14-24/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyLPBNDMFZUOMDPE-UHFFFAOYSA-N
XLogP1.72
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111718168
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111894873
1-ethyl-3-hexyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111160708
2-benzyl-1-ethyl-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 110954066
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863667
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295616
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403108
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587061
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111339473
1-ethyl-3-[(2-methylpyrazol-3-yl)methyl]-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111953549
1-ethyl-3-(3-hydroxy-2-phenylpropyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 109409898
1-ethyl-3-(4-methylcyclohexyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine
CID 111256333

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine (CID 110978665) is 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCCC(C)C.
What is the InChIKey of 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
The InChIKey is LPBNDMFZUOMDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-4-20-19(22-10-9-15(2)3)23-13-16-5-7-17(8-6-16)24-12-11-21-18(25)14-24/h5-8,15H,4,9-14H2,1-3H3,(H,21,25)(H2,20,22,23).
What are the key properties of 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine?
1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine has a molecular weight of 345.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutyl)-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 110978665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).