N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

C24H31ClN2O3 — CID 3098172

IUPACN-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCOc1ccc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C24H31ClN2O3/c1-23(2,3)16-24(4,5)18-8-10-19(11-9-18)30-15-22(28)27-26-14-17-7-12-21(29-6)20(25)13-17/h7-14H,15-16H2,1-6H3,(H,27,28)
InChIKeyPXWBQCGGHJVQQD-UHFFFAOYSA-N
MW430.98 g/mol
LogP5.59
Rot. Bonds8

About N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide

N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 3098172) has the molecular formula C24H31ClN2O3 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID3098172
Molecular FormulaC24H31ClN2O3
Molecular Weight430.98 g/mol
Exact Mass430.20
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCOc1ccc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1Cl
InChIInChI=1S/C24H31ClN2O3/c1-23(2,3)16-24(4,5)18-8-10-19(11-9-18)30-15-22(28)27-26-14-17-7-12-21(29-6)20(25)13-17/h7-14H,15-16H2,1-6H3,(H,27,28)
InChIKeyPXWBQCGGHJVQQD-UHFFFAOYSA-N
XLogP5.59
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19190408
[2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6103011
N-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 5194764
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19174245
N-[(E)-(4-butoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6298217
4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]benzoate
CID 4592923
N-[(Z)-(3-chloro-4-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 7332440
2-(4-tert-butylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 2305878
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 7039350
N-[(3,4-dimethoxyphenyl)methylideneamino]-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
CID 19176119

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 3098172) is N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is COc1ccc(C=NNC(=O)COc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is PXWBQCGGHJVQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN2O3/c1-23(2,3)16-24(4,5)18-8-10-19(11-9-18)30-15-22(28)27-26-14-17-7-12-21(29-6)20(25)13-17/h7-14H,15-16H2,1-6H3,(H,27,28).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 430.98 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 3098172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).