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

C19H29ClF2N4O — CID 111708767

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1
InChIInChI=1S/C19H29ClF2N4O/c1-3-8-26-9-6-14(7-10-26)12-24-19(23-2)25-13-15-11-16(20)4-5-17(15)27-18(21)22/h4-5,11,14,18H,3,6-10,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyKFKJMNAWZQOMSW-UHFFFAOYSA-N
MW402.92 g/mol
LogP3.73
Rot. Bonds8

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

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (PubChem CID 111708767) has the molecular formula C19H29ClF2N4O and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
PubChem CID111708767
Molecular FormulaC19H29ClF2N4O
Molecular Weight402.92 g/mol
Exact Mass402.20
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine
SMILESCCCN1CCC(CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1
InChIInChI=1S/C19H29ClF2N4O/c1-3-8-26-9-6-14(7-10-26)12-24-19(23-2)25-13-15-11-16(20)4-5-17(15)27-18(21)22/h4-5,11,14,18H,3,6-10,12-13H2,1-2H3,(H2,23,24,25)
InChIKeyKFKJMNAWZQOMSW-UHFFFAOYSA-N
XLogP3.73
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 53.73
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-[[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-3-yl)methyl]guanidine
CID 111709145
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]-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-methylguanidine
CID 111993777
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-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
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-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111709390
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111708788
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111990083
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-(2-methylpropyl)guanidine;hydroiodide
CID 111709380

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine (CID 111708767) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is CCCN1CCC(CN/C(=N\C)NCc2cc(Cl)ccc2OC(F)F)CC1.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
The InChIKey is KFKJMNAWZQOMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClF2N4O/c1-3-8-26-9-6-14(7-10-26)12-24-19(23-2)25-13-15-11-16(20)4-5-17(15)27-18(21)22/h4-5,11,14,18H,3,6-10,12-13H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine has a molecular weight of 402.92 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-propylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111708767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).