1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

C22H29N5O — CID 111092098

IUPAC1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-17-14-18(2)16-19(15-17)25-22(23)24-9-8-21(28)27-12-10-26(11-13-27)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H3,23,24,25)
InChIKeyGXWDGOUWNMPEGP-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.77
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine

1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (PubChem CID 111092098) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
PubChem CID111092098
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)c1
InChIInChI=1S/C22H29N5O/c1-17-14-18(2)16-19(15-17)25-22(23)24-9-8-21(28)27-12-10-26(11-13-27)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H3,23,24,25)
InChIKeyGXWDGOUWNMPEGP-UHFFFAOYSA-N
XLogP2.77
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.77
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-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-1-phenylguanidine
CID 110916862
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-(3,5-dimethylphenyl)guanidine
CID 111810778
2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1-phenylguanidine;hydroiodide
CID 110927943
1-(4-methylphenyl)-2-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111095879
1-(3-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061905
N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide;hydroiodide
CID 111092157
1-(4-methylphenyl)-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111061935
2-hexyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111092108
3-methyl-N'-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidine-1-carboximidamide
CID 111092132
N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-phenylpiperazine-1-carboximidamide
CID 110961443
1-(3-methoxyphenyl)-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111092164
1-(3,5-dimethylphenyl)-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine
CID 111035085

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine (CID 111092098) is 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is Cc1cc(C)cc(N/C(N)=N/CCC(=O)N2CCN(c3ccccc3)CC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
The InChIKey is GXWDGOUWNMPEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-17-14-18(2)16-19(15-17)25-22(23)24-9-8-21(28)27-12-10-26(11-13-27)20-6-4-3-5-7-20/h3-7,14-16H,8-13H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine?
1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine has a molecular weight of 379.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine is sourced from PubChem (CID 111092098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).