2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine

C20H29Cl2N5O — CID 111811842

IUPAC2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
SMILESCC(N/C(N)=N/CCN1CCN(C(=O)C2CCC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H29Cl2N5O/c1-14(17-6-5-16(21)13-18(17)22)25-20(23)24-7-8-26-9-11-27(12-10-26)19(28)15-3-2-4-15/h5-6,13-15H,2-4,7-12H2,1H3,(H3,23,24,25)
InChIKeyQAKGZACVJVUHTP-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.90
Rot. Bonds6

About 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine

2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine (PubChem CID 111811842) has the molecular formula C20H29Cl2N5O and a molecular weight of 426.39 g/mol. Its IUPAC name is 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
PubChem CID111811842
Molecular FormulaC20H29Cl2N5O
Molecular Weight426.39 g/mol
Exact Mass425.17
IUPAC Name2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
SMILESCC(N/C(N)=N/CCN1CCN(C(=O)C2CCC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H29Cl2N5O/c1-14(17-6-5-16(21)13-18(17)22)25-20(23)24-7-8-26-9-11-27(12-10-26)19(28)15-3-2-4-15/h5-6,13-15H,2-4,7-12H2,1H3,(H3,23,24,25)
InChIKeyQAKGZACVJVUHTP-UHFFFAOYSA-N
XLogP2.90
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.90
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

1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
CID 111057144
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062162
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-(4-methylphenyl)guanidine
CID 111811838
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043445
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]guanidine
CID 111039217
4-[[amino-[1-(2,4-dichlorophenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide
CID 111066175
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-hydroxyethyl)guanidine;hydroiodide
CID 111023048
2-[2-(cyclobutylmethylsulfamoyl)ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111810063
1-[1-(2,4-dichlorophenyl)ethyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111072699
1-[[(1R)-1-(2,4-dichlorophenyl)ethyl]carbamoyl]piperidine-3-carboxylic acid
CID 122012056

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The IUPAC name of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine (CID 111811842) is 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine is CC(N/C(N)=N/CCN1CCN(C(=O)C2CCC2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
The InChIKey is QAKGZACVJVUHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N5O/c1-14(17-6-5-16(21)13-18(17)22)25-20(23)24-7-8-26-9-11-27(12-10-26)19(28)15-3-2-4-15/h5-6,13-15H,2-4,7-12H2,1H3,(H3,23,24,25).
What are the key properties of 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine?
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine has a molecular weight of 426.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine is sourced from PubChem (CID 111811842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).