(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide

C21H26ClN3O3 — CID 136790469

IUPAC(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c(O)c1
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)17-8-7-16(20(26)12-17)13-23-24-21(27)15(4)28-18-9-10-19(22)14(3)11-18/h7-13,15,26H,5-6H2,1-4H3,(H,24,27)/b23-13-/t15-/m1/s1
InChIKeyRXPUCFNTYQOBIQ-KSJDGYIASA-N
MW403.91 g/mol
LogP4.12
Rot. Bonds8

About (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide

(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide (PubChem CID 136790469) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide
PubChem CID136790469
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide
SMILESCCN(CC)c1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c(O)c1
InChIInChI=1S/C21H26ClN3O3/c1-5-25(6-2)17-8-7-16(20(26)12-17)13-23-24-21(27)15(4)28-18-9-10-19(22)14(3)11-18/h7-13,15,26H,5-6H2,1-4H3,(H,24,27)/b23-13-/t15-/m1/s1
InChIKeyRXPUCFNTYQOBIQ-KSJDGYIASA-N
XLogP4.12
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]propanamide
CID 5431291
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 136765232
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-hydroxy-2-phenylacetamide
CID 2862510
(2R)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 136742633
(2R)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766938
(2S)-2-(4-chlorophenoxy)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]propanamide
CID 136766937
(2S)-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
CID 5449938
(2R)-N-[(4-bromophenyl)methylideneamino]-2-(4-chloro-3-methylphenoxy)propanamide
CID 1014694
(2S)-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-2-(4-methylphenoxy)propanamide
CID 39911228
(2S)-2-(4-chloro-3-methylphenoxy)-N-(1H-indol-3-ylmethylideneamino)propanamide
CID 137206859
(2R)-2-(4-chloro-3-methylphenoxy)-N-[[(3R)-3-phenylbutylidene]amino]propanamide
CID 129439724
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 135716815

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide (CID 136790469) is (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide is CCN(CC)c1ccc(/C=N\NC(=O)[C@@H](C)Oc2ccc(Cl)c(C)c2)c(O)c1.
What is the InChIKey of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide?
The InChIKey is RXPUCFNTYQOBIQ-KSJDGYIASA-N. The full InChI is InChI=1S/C21H26ClN3O3/c1-5-25(6-2)17-8-7-16(20(26)12-17)13-23-24-21(27)15(4)28-18-9-10-19(22)14(3)11-18/h7-13,15,26H,5-6H2,1-4H3,(H,24,27)/b23-13-/t15-/m1/s1.
What are the key properties of (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide?
(2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide has a molecular weight of 403.91 g/mol, XLogP of 4.12, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chloro-3-methylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]propanamide is sourced from PubChem (CID 136790469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).