N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

C18H20ClN3O3 — CID 41302124

IUPACN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N\NC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C18H20ClN3O3/c1-4-12(2)25-17-15(19)8-13(9-16(17)24-3)10-21-22-18(23)14-6-5-7-20-11-14/h5-12H,4H2,1-3H3,(H,22,23)/b21-10-/t12-/m0/s1
InChIKeyIGOGIASXUBPAGG-INEXWVMZSA-N
MW361.83 g/mol
LogP3.68
Rot. Bonds7

About N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 41302124) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID41302124
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC NameN-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N\NC(=O)c2cccnc2)cc1OC
InChIInChI=1S/C18H20ClN3O3/c1-4-12(2)25-17-15(19)8-13(9-16(17)24-3)10-21-22-18(23)14-6-5-7-20-11-14/h5-12H,4H2,1-3H3,(H,22,23)/b21-10-/t12-/m0/s1
InChIKeyIGOGIASXUBPAGG-INEXWVMZSA-N
XLogP3.68
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxybenzamide
CID 126381668
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-3-hydroxybenzamide
CID 126380002
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 2451408
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 136777408
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 1124780
N-[(3-chloro-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 900213
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659125
N-[[3-chloro-4-[3-(2-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 3763317
N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169757

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 41302124) is N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is CC[C@H](C)Oc1c(Cl)cc(/C=N\NC(=O)c2cccnc2)cc1OC.
What is the InChIKey of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is IGOGIASXUBPAGG-INEXWVMZSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-4-12(2)25-17-15(19)8-13(9-16(17)24-3)10-21-22-18(23)14-6-5-7-20-11-14/h5-12H,4H2,1-3H3,(H,22,23)/b21-10-/t12-/m0/s1.
What are the key properties of N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 361.83 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 41302124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).