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

C23H31N5O2 — CID 111217149

IUPAC1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(25-17-19-9-7-8-12-21(19)30-2)26-18-22(29)28-15-13-27(14-16-28)20-10-5-4-6-11-20/h4-12H,3,13-18H2,1-2H3,(H2,24,25,26)
InChIKeyVHOXLYYRTKIZMQ-UHFFFAOYSA-N
MW409.53 g/mol
LogP2.10
Rot. Bonds7

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

1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (PubChem CID 111217149) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
PubChem CID111217149
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OC)NCC(=O)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C23H31N5O2/c1-3-24-23(25-17-19-9-7-8-12-21(19)30-2)26-18-22(29)28-15-13-27(14-16-28)20-10-5-4-6-11-20/h4-12H,3,13-18H2,1-2H3,(H2,24,25,26)
InChIKeyVHOXLYYRTKIZMQ-UHFFFAOYSA-N
XLogP2.10
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111864893
2-benzyl-1-ethyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953224
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
1-ethyl-2-[(3-methylphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111899747
1,3-diethyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110917320
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111625809
1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368129
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111217477
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
2-benzyl-1-ethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110953399
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929945
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111389754

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine (CID 111217149) is 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is CCN/C(=N\Cc1ccccc1OC)NCC(=O)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
The InChIKey is VHOXLYYRTKIZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O2/c1-3-24-23(25-17-19-9-7-8-12-21(19)30-2)26-18-22(29)28-15-13-27(14-16-28)20-10-5-4-6-11-20/h4-12H,3,13-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine?
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine has a molecular weight of 409.53 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine is sourced from PubChem (CID 111217149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).