N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

C21H23N3O5 — CID 46804638

IUPACN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)ccc1OCC#N
InChIInChI=1S/C21H23N3O5/c1-14(2)29-18-8-6-16(12-20(18)27-4)21(25)24-23-13-15-5-7-17(28-10-9-22)19(11-15)26-3/h5-8,11-14H,10H2,1-4H3,(H,24,25)/b23-13+
InChIKeySJAGUXYPEGVKQT-YDZHTSKRSA-N
MW397.43 g/mol
LogP3.16
Rot. Bonds9

About N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide

N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (PubChem CID 46804638) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
PubChem CID46804638
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide
SMILESCOc1cc(/C=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)ccc1OCC#N
InChIInChI=1S/C21H23N3O5/c1-14(2)29-18-8-6-16(12-20(18)27-4)21(25)24-23-13-15-5-7-17(28-10-9-22)19(11-15)26-3/h5-8,11-14H,10H2,1-4H3,(H,24,25)/b23-13+
InChIKeySJAGUXYPEGVKQT-YDZHTSKRSA-N
XLogP3.16
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-hydroxy-4-iodobenzamide
CID 6153602
3-bromo-N-[[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 3886581
4-methoxy-N-[(Z)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 40551611
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 6910713
4-bromo-N-[(Z)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-1H-pyrrole-2-carboxamide
CID 8982987
(2S)-2-[4-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]propanoic acid
CID 126022726
N-[[4-(cyanomethoxy)-3-ethoxyphenyl]methylideneamino]-3-methylbenzamide
CID 3293979
2-cyano-N-[(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]acetamide
CID 2306447
N-[(Z)-(3-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 7037969
N-[(Z)-(3-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 112537989
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 689512

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide (CID 46804638) is N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is COc1cc(/C=N/NC(=O)c2ccc(OC(C)C)c(OC)c2)ccc1OCC#N.
What is the InChIKey of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
The InChIKey is SJAGUXYPEGVKQT-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14(2)29-18-8-6-16(12-20(18)27-4)21(25)24-23-13-15-5-7-17(28-10-9-22)19(11-15)26-3/h5-8,11-14H,10H2,1-4H3,(H,24,25)/b23-13+.
What are the key properties of N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide?
N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide has a molecular weight of 397.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cyanomethoxy)-3-methoxyphenyl]methylideneamino]-3-methoxy-4-propan-2-yloxybenzamide is sourced from PubChem (CID 46804638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).