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

C23H29ClN2O2 — CID 5194764

IUPACN-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H29ClN2O2/c1-22(2,3)16-23(4,5)18-9-11-20(12-10-18)28-15-21(27)26-25-14-17-7-6-8-19(24)13-17/h6-14H,15-16H2,1-5H3,(H,26,27)
InChIKeyVBEIWDKOUGATMA-UHFFFAOYSA-N
MW400.95 g/mol
LogP5.58
Rot. Bonds7

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

N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (PubChem CID 5194764) has the molecular formula C23H29ClN2O2 and a molecular weight of 400.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
PubChem CID5194764
Molecular FormulaC23H29ClN2O2
Molecular Weight400.95 g/mol
Exact Mass400.19
IUPAC NameN-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
SMILESCC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2cccc(Cl)c2)cc1
InChIInChI=1S/C23H29ClN2O2/c1-22(2,3)16-23(4,5)18-9-11-20(12-10-18)28-15-21(27)26-25-14-17-7-6-8-19(24)13-17/h6-14H,15-16H2,1-5H3,(H,26,27)
InChIKeyVBEIWDKOUGATMA-UHFFFAOYSA-N
XLogP5.58
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.95
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 2195671
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 5393352
N-[(3-chloro-4-methoxyphenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 3098172
N-[(Z)-(3-chlorophenyl)methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 5416702
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19190408
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
[2-methoxy-4-[(Z)-[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6103011
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 7039350
N-[(Z)-thiophen-2-ylmethylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 6058187
2-(4-tert-butylphenoxy)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5419819
2-(3-chlorophenoxy)-N-[(Z)-(3-hydroxyphenyl)methylideneamino]acetamide
CID 5401693

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide (CID 5194764) is N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NN=Cc2cccc(Cl)c2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
The InChIKey is VBEIWDKOUGATMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2/c1-22(2,3)16-23(4,5)18-9-11-20(12-10-18)28-15-21(27)26-25-14-17-7-6-8-19(24)13-17/h6-14H,15-16H2,1-5H3,(H,26,27).
What are the key properties of N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide?
N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide has a molecular weight of 400.95 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 5194764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).