1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

C17H26Cl2N4O — CID 111057144

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCC(N/C(N)=N/CCCN1CCC(O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2N4O/c1-12(15-4-3-13(18)11-16(15)19)22-17(20)21-7-2-8-23-9-5-14(24)6-10-23/h3-4,11-12,14,24H,2,5-10H2,1H3,(H3,20,21,22)
InChIKeyKCWRRENWZWHQEI-UHFFFAOYSA-N
MW373.33 g/mol
LogP2.81
Rot. Bonds6

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (PubChem CID 111057144) has the molecular formula C17H26Cl2N4O and a molecular weight of 373.33 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
PubChem CID111057144
Molecular FormulaC17H26Cl2N4O
Molecular Weight373.33 g/mol
Exact Mass372.15
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine
SMILESCC(N/C(N)=N/CCCN1CCC(O)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H26Cl2N4O/c1-12(15-4-3-13(18)11-16(15)19)22-17(20)21-7-2-8-23-9-5-14(24)6-10-23/h3-4,11-12,14,24H,2,5-10H2,1H3,(H3,20,21,22)
InChIKeyKCWRRENWZWHQEI-UHFFFAOYSA-N
XLogP2.81
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.33
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111043445
2-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine
CID 111811842
2-[3-(cyclopropylmethoxy)propyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111035285
1-[1-(2,4-dichlorophenyl)ethyl]-2-(3-methylsulfanylpropyl)guanidine
CID 111800726
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
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111062162
1-[1-(2,4-dichlorophenyl)ethyl]-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111070289
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111096623
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-(7-oxabicyclo[2.2.1]heptan-2-yl)ethyl]guanidine
CID 122098683
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111086387

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine (CID 111057144) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is CC(N/C(N)=N/CCCN1CCC(O)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
The InChIKey is KCWRRENWZWHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O/c1-12(15-4-3-13(18)11-16(15)19)22-17(20)21-7-2-8-23-9-5-14(24)6-10-23/h3-4,11-12,14,24H,2,5-10H2,1H3,(H3,20,21,22).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine has a molecular weight of 373.33 g/mol, XLogP of 2.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111057144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).