1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

C19H24ClF2N5O — CID 111708513

IUPAC1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H24ClF2N5O/c1-23-19(26-11-5-4-10-25-17-6-2-3-9-24-17)27-13-14-12-15(20)7-8-16(14)28-18(21)22/h2-3,6-9,12,18H,4-5,10-11,13H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyZVVNICMICOREQE-UHFFFAOYSA-N
MW411.88 g/mol
LogP3.89
Rot. Bonds10

About 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine

1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (PubChem CID 111708513) has the molecular formula C19H24ClF2N5O and a molecular weight of 411.88 g/mol. Its IUPAC name is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.

Molecular Properties

Compound Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
PubChem CID111708513
Molecular FormulaC19H24ClF2N5O
Molecular Weight411.88 g/mol
Exact Mass411.16
IUPAC Name1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
SMILESC/N=C(\NCCCCNc1ccccn1)NCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C19H24ClF2N5O/c1-23-19(26-11-5-4-10-25-17-6-2-3-9-24-17)27-13-14-12-15(20)7-8-16(14)28-18(21)22/h2-3,6-9,12,18H,4-5,10-11,13H2,1H3,(H,24,25)(H2,23,26,27)
InChIKeyZVVNICMICOREQE-UHFFFAOYSA-N
XLogP3.89
TPSA70.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111708880
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111709171
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[(2-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111708690
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111991405
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111708782
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(diethylamino)ethyl]-2-methylguanidine
CID 111709043
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111709391
1-[2-(2-butoxyethoxy)ethyl]-3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111990083
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111708677
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111709380
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111708887

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The IUPAC name of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine (CID 111708513) is 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine.
What is the SMILES notation for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The canonical SMILES for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is C/N=C(\NCCCCNc1ccccn1)NCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
The InChIKey is ZVVNICMICOREQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClF2N5O/c1-23-19(26-11-5-4-10-25-17-6-2-3-9-24-17)27-13-14-12-15(20)7-8-16(14)28-18(21)22/h2-3,6-9,12,18H,4-5,10-11,13H2,1H3,(H,24,25)(H2,23,26,27).
What are the key properties of 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine?
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine has a molecular weight of 411.88 g/mol, XLogP of 3.89, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine is sourced from PubChem (CID 111708513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).