(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

C24H30ClN3O5 — CID 137051376

IUPAC(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O
InChIInChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1
InChIKeyDUHKKRVKIGICCY-LAQMZXNUSA-N
MW475.97 g/mol
LogP3.81
Rot. Bonds11

About (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (PubChem CID 137051376) has the molecular formula C24H30ClN3O5 and a molecular weight of 475.97 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
PubChem CID137051376
Molecular FormulaC24H30ClN3O5
Molecular Weight475.97 g/mol
Exact Mass475.19
IUPAC Name(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
SMILESCCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O
InChIInChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1
InChIKeyDUHKKRVKIGICCY-LAQMZXNUSA-N
XLogP3.81
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 137138694
(2R)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide
CID 137051359
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-2,2-diphenylacetamide
CID 137156032
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135643375
(2R)-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]-N-[(Z)-(2-prop-2-ynoxynaphthalen-1-yl)methylideneamino]pentanamide
CID 126021815
N'-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 137078963
(2R)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(Z)-(3-methoxy-4-methylphenyl)methylideneamino]-4-methylpentanamide
CID 126017691
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N'-(2-fluorophenyl)-2-methylpropanediamide
CID 135716563
N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-phenylpropanamide
CID 137168721
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 135673817
2-bromo-N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]benzamide
CID 135554853
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 19189977

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The IUPAC name of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide (CID 137051376) is (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is CCOc1cc(/C=N\NC(=O)[C@H](CC(C)C)NC(=O)COc2ccccc2C)cc(Cl)c1O.
What is the InChIKey of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
The InChIKey is DUHKKRVKIGICCY-LAQMZXNUSA-N. The full InChI is InChI=1S/C24H30ClN3O5/c1-5-32-21-12-17(11-18(25)23(21)30)13-26-28-24(31)19(10-15(2)3)27-22(29)14-33-20-9-7-6-8-16(20)4/h6-9,11-13,15,19,30H,5,10,14H2,1-4H3,(H,27,29)(H,28,31)/b26-13-/t19-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide?
(2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide has a molecular weight of 475.97 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]pentanamide is sourced from PubChem (CID 137051376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).