1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

C24H37N5O2 — CID 111558245

IUPAC1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C24H37N5O2/c1-3-25-24(27-12-11-19-6-4-5-18(2)15-19)28-16-20-7-9-21(10-8-20)23(31)29-14-13-26-22(30)17-29/h7-10,18-19H,3-6,11-17H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyXLENLPXXZJWQRR-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.53
Rot. Bonds7

About 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (PubChem CID 111558245) has the molecular formula C24H37N5O2 and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
PubChem CID111558245
Molecular FormulaC24H37N5O2
Molecular Weight427.59 g/mol
Exact Mass427.29
IUPAC Name1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC1CCCC(C)C1
InChIInChI=1S/C24H37N5O2/c1-3-25-24(27-12-11-19-6-4-5-18(2)15-19)28-16-20-7-9-21(10-8-20)23(31)29-14-13-26-22(30)17-29/h7-10,18-19H,3-6,11-17H2,1-2H3,(H,26,30)(H2,25,27,28)
InChIKeyXLENLPXXZJWQRR-UHFFFAOYSA-N
XLogP2.53
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111961462
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111390987
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine
CID 111135381
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473787
1-ethyl-3-(2-ethylbutyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111891008
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111370294
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135380
1-ethyl-3-(3-methoxypropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 110973146
1-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111692500
1-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372639
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine
CID 111611582
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111278336

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine (CID 111558245) is 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(=O)N2CCNC(=O)C2)cc1)NCCC1CCCC(C)C1.
What is the InChIKey of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
The InChIKey is XLENLPXXZJWQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O2/c1-3-25-24(27-12-11-19-6-4-5-18(2)15-19)28-16-20-7-9-21(10-8-20)23(31)29-14-13-26-22(30)17-29/h7-10,18-19H,3-6,11-17H2,1-2H3,(H,26,30)(H2,25,27,28).
What are the key properties of 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine has a molecular weight of 427.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylcyclohexyl)ethyl]-2-[[4-(3-oxopiperazine-1-carbonyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111558245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).