N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide

C34H40ClN3O5 — CID 21015263

IUPACN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(C(CC)CCO)cc2C)C(C)=O)c1
InChIInChI=1S/C34H40ClN3O5/c1-7-24(15-16-39)25-10-13-28(21(4)18-25)37-32(23(6)40)34(42)38-29-19-26(11-12-27(29)35)36-33(41)30(8-2)43-31-14-9-20(3)17-22(31)5/h9-14,17-19,24,30,39H,7-8,15-16H2,1-6H3,(H,36,41)(H,38,42)/b37-32+
InChIKeyHGBJRXRGUJONLX-BQNXFWFHSA-N
MW606.16 g/mol
LogP7.24
Rot. Bonds13

About N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide

N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide (PubChem CID 21015263) has the molecular formula C34H40ClN3O5 and a molecular weight of 606.16 g/mol. Its IUPAC name is N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
PubChem CID21015263
Molecular FormulaC34H40ClN3O5
Molecular Weight606.16 g/mol
Exact Mass605.27
IUPAC NameN-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide
SMILESCCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(C(CC)CCO)cc2C)C(C)=O)c1
InChIInChI=1S/C34H40ClN3O5/c1-7-24(15-16-39)25-10-13-28(21(4)18-25)37-32(23(6)40)34(42)38-29-19-26(11-12-27(29)35)36-33(41)30(8-2)43-31-14-9-20(3)17-22(31)5/h9-14,17-19,24,30,39H,7-8,15-16H2,1-6H3,(H,36,41)(H,38,42)/b37-32+
InChIKeyHGBJRXRGUJONLX-BQNXFWFHSA-N
XLogP7.24
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.16
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-4,4-dimethyl-3-oxopentanamide
CID 54379502
[1-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]anilino]-4,4-dimethyl-1,3-dioxopentan-2-yl] acetate
CID 54333146
(2R)-2-(2,4-dimethylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 99133094
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)butanamide
CID 53288910
2-(2,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 132651179
(2R)-2-(2,4-dimethylphenoxy)-N-(2,4-dimethylphenyl)butanamide
CID 99133066
(2S)-2-(2,4-dimethylphenoxy)-N-(4-ethoxyphenyl)butanamide
CID 99133137
N-[2-chloro-5-[2-[2-(2,2-dimethylpropyl)-4-(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4-methyl-3-oxopentanamide
CID 20781901
N-[5-[2-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
CID 59694897
N-[5-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-[4-[ethyl-[2-(methanesulfonamido)ethyl]amino]-2-methylphenyl]imino-4,4-dimethyl-3-oxopentanamide
CID 21303667
(2S)-2-(2,4-dimethylphenoxy)-N-[(1S)-1-(4-methylphenyl)ethyl]butanamide
CID 99133147
2-(2,4-dimethylphenoxy)-N-(4-methylphenyl)hexanamide
CID 20665661

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide?
The IUPAC name of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide (CID 21015263) is N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide.
What is the SMILES notation for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide?
The canonical SMILES for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide is CCC(Oc1ccc(C)cc1C)C(=O)Nc1ccc(Cl)c(NC(=O)/C(=N/c2ccc(C(CC)CCO)cc2C)C(C)=O)c1.
What is the InChIKey of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide?
The InChIKey is HGBJRXRGUJONLX-BQNXFWFHSA-N. The full InChI is InChI=1S/C34H40ClN3O5/c1-7-24(15-16-39)25-10-13-28(21(4)18-25)37-32(23(6)40)34(42)38-29-19-26(11-12-27(29)35)36-33(41)30(8-2)43-31-14-9-20(3)17-22(31)5/h9-14,17-19,24,30,39H,7-8,15-16H2,1-6H3,(H,36,41)(H,38,42)/b37-32+.
What are the key properties of N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide?
N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide has a molecular weight of 606.16 g/mol, XLogP of 7.24, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[2-(2,4-dimethylphenoxy)butanoylamino]phenyl]-2-[4-(1-hydroxypentan-3-yl)-2-methylphenyl]imino-3-oxobutanamide is sourced from PubChem (CID 21015263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).