1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine

C18H27ClF2N4O2 — CID 111993777

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(CCOC)CC1
InChIInChI=1S/C18H27ClF2N4O2/c1-22-18(24-15-5-7-25(8-6-15)9-10-26-2)23-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyMKVHZUQFWBEZKT-UHFFFAOYSA-N
MW404.89 g/mol
LogP2.72
Rot. Bonds8

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine (PubChem CID 111993777) has the molecular formula C18H27ClF2N4O2 and a molecular weight of 404.89 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
PubChem CID111993777
Molecular FormulaC18H27ClF2N4O2
Molecular Weight404.89 g/mol
Exact Mass404.18
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(CCOC)CC1
InChIInChI=1S/C18H27ClF2N4O2/c1-22-18(24-15-5-7-25(8-6-15)9-10-26-2)23-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,22,23,24)
InChIKeyMKVHZUQFWBEZKT-UHFFFAOYSA-N
XLogP2.72
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 52.72
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

methyl 4-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111994011
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(1-cyclopropylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 111992210
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111709297
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111708767
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111708794
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111708679
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111708989
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111709145
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine;hydroiodide
CID 111995222
3-[[N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylcyclohexane-1-carboxamide;hydroiodide
CID 111996932
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine (CID 111993777) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine is C/N=C(\NCc1cc(Cl)ccc1OC(F)F)NC1CCN(CCOC)CC1.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine?
The InChIKey is MKVHZUQFWBEZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O2/c1-22-18(24-15-5-7-25(8-6-15)9-10-26-2)23-12-13-11-14(19)3-4-16(13)27-17(20)21/h3-4,11,15,17H,5-10,12H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine has a molecular weight of 404.89 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine is sourced from PubChem (CID 111993777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).