N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide

C21H25ClN2O4 — CID 133169757

IUPACN-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-10-27-17-8-6-16(7-9-17)21(25)24-23-13-15-11-18(22)20(28-14(2)3)19(12-15)26-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,25)/b23-13+
InChIKeyZIDGMXCXMNTAKY-YDZHTSKRSA-N
MW404.89 g/mol
LogP4.69
Rot. Bonds9

About N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide

N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide (PubChem CID 133169757) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
PubChem CID133169757
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC NameN-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OC(C)C)c(OC)c2)cc1
InChIInChI=1S/C21H25ClN2O4/c1-5-10-27-17-8-6-16(7-9-17)21(25)24-23-13-15-11-18(22)20(28-14(2)3)19(12-15)26-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,25)/b23-13+
InChIKeyZIDGMXCXMNTAKY-YDZHTSKRSA-N
XLogP4.69
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.69
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)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659125
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
N-[(Z)-(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 99945386
N-[(Z)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658848
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148839
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315897
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92658847
N-[(E)-(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110507222
4-(3-methylbutoxy)-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 4927366
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide (CID 133169757) is N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OC(C)C)c(OC)c2)cc1.
What is the InChIKey of N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide?
The InChIKey is ZIDGMXCXMNTAKY-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-5-10-27-17-8-6-16(7-9-17)21(25)24-23-13-15-11-18(22)20(28-14(2)3)19(12-15)26-4/h6-9,11-14H,5,10H2,1-4H3,(H,24,25)/b23-13+.
What are the key properties of N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide?
N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide has a molecular weight of 404.89 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).