2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine

C20H29ClF2N4O2 — CID 111992643

IUPAC2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C20H29ClF2N4O2/c1-4-24-20(26-16-7-9-27(10-8-16)18(28)13(2)3)25-12-14-11-15(21)5-6-17(14)29-19(22)23/h5-6,11,13,16,19H,4,7-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyMQPYQLLPPUGGAQ-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.64
Rot. Bonds7

About 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine

2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (PubChem CID 111992643) has the molecular formula C20H29ClF2N4O2 and a molecular weight of 430.93 g/mol. Its IUPAC name is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.

Molecular Properties

Compound Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
PubChem CID111992643
Molecular FormulaC20H29ClF2N4O2
Molecular Weight430.93 g/mol
Exact Mass430.19
IUPAC Name2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
SMILESCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C20H29ClF2N4O2/c1-4-24-20(26-16-7-9-27(10-8-16)18(28)13(2)3)25-12-14-11-15(21)5-6-17(14)29-19(22)23/h5-6,11,13,16,19H,4,7-10,12H2,1-3H3,(H2,24,25,26)
InChIKeyMQPYQLLPPUGGAQ-UHFFFAOYSA-N
XLogP3.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.64
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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide
CID 111995576
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
2-[(4-tert-butylphenyl)methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine
CID 111977982
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111709088
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111547759
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111989068
ethyl 4-[[N'-[(3-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327797
ethyl 4-[[N'-[(3-chloro-4-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327541
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
4-[[[[[5-chloro-2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111708725
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017023

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The IUPAC name of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine (CID 111992643) is 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine.
What is the SMILES notation for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The canonical SMILES for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine is CCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NC1CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
The InChIKey is MQPYQLLPPUGGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClF2N4O2/c1-4-24-20(26-16-7-9-27(10-8-16)18(28)13(2)3)25-12-14-11-15(21)5-6-17(14)29-19(22)23/h5-6,11,13,16,19H,4,7-10,12H2,1-3H3,(H2,24,25,26).
What are the key properties of 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine?
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine has a molecular weight of 430.93 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]guanidine is sourced from PubChem (CID 111992643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).