N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide

C27H30ClN5O4 — CID 89381216

IUPACN'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide
SMILESCNc1ccc(OC2CCN(C(=O)CO)CC2)cc1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C27H30ClN5O4/c1-30-24-7-6-21(37-20-9-12-33(13-10-20)26(35)16-34)15-22(24)27(29)32-18-5-8-25(23(28)14-18)36-17-19-4-2-3-11-31-19/h2-8,11,14-15,20,30,34H,9-10,12-13,16-17H2,1H3,(H2,29,32)
InChIKeyGNQVFQNPXIKZGB-UHFFFAOYSA-N
MW524.02 g/mol
LogP3.75
Rot. Bonds9

About N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide

N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide (PubChem CID 89381216) has the molecular formula C27H30ClN5O4 and a molecular weight of 524.02 g/mol. Its IUPAC name is N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide
PubChem CID89381216
Molecular FormulaC27H30ClN5O4
Molecular Weight524.02 g/mol
Exact Mass523.20
IUPAC NameN'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide
SMILESCNc1ccc(OC2CCN(C(=O)CO)CC2)cc1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1
InChIInChI=1S/C27H30ClN5O4/c1-30-24-7-6-21(37-20-9-12-33(13-10-20)26(35)16-34)15-22(24)27(29)32-18-5-8-25(23(28)14-18)36-17-19-4-2-3-11-31-19/h2-8,11,14-15,20,30,34H,9-10,12-13,16-17H2,1H3,(H2,29,32)
InChIKeyGNQVFQNPXIKZGB-UHFFFAOYSA-N
XLogP3.75
TPSA122.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-2-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 90864155
1-[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-2-hydroxyethanone
CID 11692459
N-[2-[2-[N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]carbamimidoyl]-3-(methylamino)phenoxy]ethyl]-2-hydroxy-N-(2-methoxyethyl)acetamide
CID 89128811
1-[4-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69024251
(3S)-3-[6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylic acid
CID 146469908
1-[(3S)-3-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]piperidin-1-yl]-2-hydroxyethanone
CID 69028030
tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
CID 69491695
3-chloro-N'-hydroxy-4-(pyridin-2-ylmethoxy)benzenecarboximidamide
CID 61388852
2-[(2-chloro-4-isothiocyanatophenoxy)methyl]pyridine
CID 141429916
2-[(2-chloro-4-propan-2-yloxyphenoxy)methyl]pyridine
CID 137421499
1-[(2S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]pyrrolidin-1-yl]-2-hydroxyethanone
CID 11569903
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119867082

Frequently Asked Questions

What is the IUPAC name of N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide?
The IUPAC name of N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide (CID 89381216) is N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide.
What is the SMILES notation for N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide?
The canonical SMILES for N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide is CNc1ccc(OC2CCN(C(=O)CO)CC2)cc1/C(N)=N/c1ccc(OCc2ccccn2)c(Cl)c1.
What is the InChIKey of N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide?
The InChIKey is GNQVFQNPXIKZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O4/c1-30-24-7-6-21(37-20-9-12-33(13-10-20)26(35)16-34)15-22(24)27(29)32-18-5-8-25(23(28)14-18)36-17-19-4-2-3-11-31-19/h2-8,11,14-15,20,30,34H,9-10,12-13,16-17H2,1H3,(H2,29,32).
What are the key properties of N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide?
N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide has a molecular weight of 524.02 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-2-(methylamino)benzenecarboximidamide is sourced from PubChem (CID 89381216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).