1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

C22H28ClN5O2 — CID 111217477

IUPAC1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1OC
InChIInChI=1S/C22H28ClN5O2/c1-24-22(25-15-17-5-3-4-6-20(17)30-2)26-16-21(29)28-13-11-27(12-14-28)19-9-7-18(23)8-10-19/h3-10H,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyXRCYGLTVDJCUPB-UHFFFAOYSA-N
MW429.95 g/mol
LogP2.36
Rot. Bonds6

About 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine

1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (PubChem CID 111217477) has the molecular formula C22H28ClN5O2 and a molecular weight of 429.95 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
PubChem CID111217477
Molecular FormulaC22H28ClN5O2
Molecular Weight429.95 g/mol
Exact Mass429.19
IUPAC Name1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1OC
InChIInChI=1S/C22H28ClN5O2/c1-24-22(25-15-17-5-3-4-6-20(17)30-2)26-16-21(29)28-13-11-27(12-14-28)19-9-7-18(23)8-10-19/h3-10H,11-16H2,1-2H3,(H2,24,25,26)
InChIKeyXRCYGLTVDJCUPB-UHFFFAOYSA-N
XLogP2.36
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.95
LogP ≤ 52.36
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

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215945
1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215944
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111878230
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111749859
1-benzyl-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 110953222
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methylguanidine;hydroiodide
CID 111846404
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111217149
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523960
1-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111389754
4-(3,5-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 113108119
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111339898
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111175092

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine (CID 111217477) is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is C/N=C(/NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1)NCc1ccccc1OC.
What is the InChIKey of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
The InChIKey is XRCYGLTVDJCUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2/c1-24-22(25-15-17-5-3-4-6-20(17)30-2)26-16-21(29)28-13-11-27(12-14-28)19-9-7-18(23)8-10-19/h3-10H,11-16H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine?
1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine has a molecular weight of 429.95 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111217477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).