1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

C21H21ClN4O2 — CID 111048008

IUPAC1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(OCc3ccccn3)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-27-20-9-8-16(12-19(20)22)26-21(23)25-13-15-5-4-7-18(11-15)28-14-17-6-2-3-10-24-17/h2-12H,13-14H2,1H3,(H3,23,25,26)
InChIKeyKXSDWRSODWDONR-UHFFFAOYSA-N
MW396.88 g/mol
LogP4.25
Rot. Bonds7

About 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine

1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (PubChem CID 111048008) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
PubChem CID111048008
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC Name1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
SMILESCOc1ccc(N/C(N)=N/Cc2cccc(OCc3ccccn3)c2)cc1Cl
InChIInChI=1S/C21H21ClN4O2/c1-27-20-9-8-16(12-19(20)22)26-21(23)25-13-15-5-4-7-18(11-15)28-14-17-6-2-3-10-24-17/h2-12H,13-14H2,1H3,(H3,23,25,26)
InChIKeyKXSDWRSODWDONR-UHFFFAOYSA-N
XLogP4.25
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 54.25
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

1-(3-ethylphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047987
1-(3-chloro-4-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048091
1-(3-chloro-4-methoxyphenyl)-2-[(3-chlorophenyl)methyl]guanidine
CID 111024246
1-(2,3-dihydro-1H-inden-5-yl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111047997
1-(3-chloro-4-methoxyphenyl)-2-[(3-methylphenyl)methyl]guanidine
CID 111046308
1-(3-chloro-4-methoxyphenyl)-2-[[3-(dimethylamino)phenyl]methyl]guanidine
CID 111045650
1-(3-chloro-4-methoxyphenyl)-2-[(2-phenylmethoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111050585
1-(3-chloro-4-methoxyphenyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062712
1-benzyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75415092
1-(3-chloro-4-methoxyphenyl)-2-[(3-methoxy-4-methylphenyl)methyl]guanidine
CID 111079151
1-(3-chloro-4-methoxyphenyl)-2-(isoquinolin-1-ylmethyl)guanidine
CID 111039356
1-(3-chloro-4-methoxyphenyl)-2-(2-phenylethyl)guanidine
CID 111022915

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine (CID 111048008) is 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is COc1ccc(N/C(N)=N/Cc2cccc(OCc3ccccn3)c2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
The InChIKey is KXSDWRSODWDONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-27-20-9-8-16(12-19(20)22)26-21(23)25-13-15-5-4-7-18(11-15)28-14-17-6-2-3-10-24-17/h2-12H,13-14H2,1H3,(H3,23,25,26).
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine?
1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine has a molecular weight of 396.88 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111048008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).