N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide

C22H26ClN3O4 — CID 3939298

IUPACN-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)NC(C)(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-5-29-19-12-16(13-24-26-21(28)20(27)25-22(2,3)4)8-11-18(19)30-14-15-6-9-17(23)10-7-15/h6-13H,5,14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyKHTGJUKCUUDYRM-UHFFFAOYSA-N
MW431.92 g/mol
LogP3.68
Rot. Bonds7

About N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide

N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide (PubChem CID 3939298) has the molecular formula C22H26ClN3O4 and a molecular weight of 431.92 g/mol. Its IUPAC name is N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide.

Molecular Properties

Compound NameN-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
PubChem CID3939298
Molecular FormulaC22H26ClN3O4
Molecular Weight431.92 g/mol
Exact Mass431.16
IUPAC NameN-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide
SMILESCCOc1cc(C=NNC(=O)C(=O)NC(C)(C)C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClN3O4/c1-5-29-19-12-16(13-24-26-21(28)20(27)25-22(2,3)4)8-11-18(19)30-14-15-6-9-17(23)10-7-15/h6-13H,5,14H2,1-4H3,(H,25,27)(H,26,28)
InChIKeyKHTGJUKCUUDYRM-UHFFFAOYSA-N
XLogP3.68
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)oxamide
CID 3371098
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 3286053
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-fluorobenzamide
CID 4646183
N-[(4-chlorophenyl)methyl]-N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 8901056
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 45054795
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-(cyclohexylamino)acetamide
CID 126380848
N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 3688107
4-chloro-N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 110340066
3-[2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]benzoic acid
CID 110841418
N'-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 9351747
N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)propanediamide
CID 5135412

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The IUPAC name of N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide (CID 3939298) is N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide.
What is the SMILES notation for N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The canonical SMILES for N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide is CCOc1cc(C=NNC(=O)C(=O)NC(C)(C)C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
The InChIKey is KHTGJUKCUUDYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O4/c1-5-29-19-12-16(13-24-26-21(28)20(27)25-22(2,3)4)8-11-18(19)30-14-15-6-9-17(23)10-7-15/h6-13H,5,14H2,1-4H3,(H,25,27)(H,26,28).
What are the key properties of N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide?
N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide has a molecular weight of 431.92 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 3939298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).