1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

C23H31N5O — CID 111899747

IUPAC1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O/c1-3-24-23(25-17-20-9-7-8-19(2)16-20)26-18-22(29)28-14-12-27(13-15-28)21-10-5-4-6-11-21/h4-11,16H,3,12-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyHONCZSZLUCTLLB-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.40
Rot. Bonds6

About 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine

1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111899747) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111899747
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(C)c1)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O/c1-3-24-23(25-17-20-9-7-8-19(2)16-20)26-18-22(29)28-14-12-27(13-15-28)21-10-5-4-6-11-21/h4-11,16H,3,12-15,17-18H2,1-2H3,(H2,24,25,26)
InChIKeyHONCZSZLUCTLLB-UHFFFAOYSA-N
XLogP2.40
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.40
H-Bond Donors ≤ 52
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

2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
1-ethyl-2-[(3-methylphenyl)methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111900452
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111217149
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900942
1-ethyl-2-[(3-methylphenyl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111900694
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111864893
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111843589
3-(3-methylphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 127121714
1-ethyl-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928950
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111899747) is 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\Cc1cccc(C)c1)NCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is HONCZSZLUCTLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-24-23(25-17-20-9-7-8-19(2)16-20)26-18-22(29)28-14-12-27(13-15-28)21-10-5-4-6-11-21/h4-11,16H,3,12-15,17-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 393.54 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111899747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).