N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide

C24H29ClN2O3 — CID 58329090

IUPACN'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide
SMILESC/C(N)=N\CCCCCC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-17(26)27-16-6-4-5-7-22(28)24(2,3)30-21-14-10-19(11-15-21)23(29)18-8-12-20(25)13-9-18/h8-15H,4-7,16H2,1-3H3,(H2,26,27)
InChIKeyKEPPCWABAIUQFE-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.24
Rot. Bonds11

About N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide

N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide (PubChem CID 58329090) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide.

Molecular Properties

Compound NameN'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide
PubChem CID58329090
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC NameN'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide
SMILESC/C(N)=N\CCCCCC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H29ClN2O3/c1-17(26)27-16-6-4-5-7-22(28)24(2,3)30-21-14-10-19(11-15-21)23(29)18-8-12-20(25)13-9-18/h8-15H,4-7,16H2,1-3H3,(H2,26,27)
InChIKeyKEPPCWABAIUQFE-UHFFFAOYSA-N
XLogP5.24
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-chlorobenzoyl)phenoxy]-N-[4-(diaminomethylideneamino)butyl]-2-methylpropanamide
CID 25141661
amino 10-(4-chlorophenoxy)-10-methyl-9-oxoundecanoate
CID 68536826
9-bromononyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 141493265
propyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 71360491
N-(2-aminoethyl)-2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanamide
CID 58219036
tert-butyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 21299693
bis(2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate);piperazine-1,4-diium
CID 169425946
(2-methylpropan-2-yl)oxycarbonyloxymethyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 56666790
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2-hydroxyethyl)-2-methylpropanamide
CID 154646221
but-3-enyl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate
CID 163297688
2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanal
CID 87686722
[3-(4-chlorophenoxy)-3-methyl-2-oxobutyl]phosphonic acid
CID 67557026

Frequently Asked Questions

What is the IUPAC name of N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide?
The IUPAC name of N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide (CID 58329090) is N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide.
What is the SMILES notation for N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide?
The canonical SMILES for N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide is C/C(N)=N\CCCCCC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide?
The InChIKey is KEPPCWABAIUQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-17(26)27-16-6-4-5-7-22(28)24(2,3)30-21-14-10-19(11-15-21)23(29)18-8-12-20(25)13-9-18/h8-15H,4-7,16H2,1-3H3,(H2,26,27).
What are the key properties of N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide?
N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide has a molecular weight of 428.96 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[4-(4-chlorobenzoyl)phenoxy]-7-methyl-6-oxooctyl]ethanimidamide is sourced from PubChem (CID 58329090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).