(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide

C21H25N3O2 — CID 136670370

IUPAC(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
SMILESC=CCc1cccc(/C=N\NC(=O)[C@H](CC)Nc2ccccc2C)c1O
InChIInChI=1S/C21H25N3O2/c1-4-9-16-11-8-12-17(20(16)25)14-22-24-21(26)18(5-2)23-19-13-7-6-10-15(19)3/h4,6-8,10-14,18,23,25H,1,5,9H2,2-3H3,(H,24,26)/b22-14-/t18-/m0/s1
InChIKeyMTCBXMQGZHVNCP-GFHXCNCHSA-N
MW351.45 g/mol
LogP3.77
Rot. Bonds8

About (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide

(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide (PubChem CID 136670370) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
PubChem CID136670370
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
SMILESC=CCc1cccc(/C=N\NC(=O)[C@H](CC)Nc2ccccc2C)c1O
InChIInChI=1S/C21H25N3O2/c1-4-9-16-11-8-12-17(20(16)25)14-22-24-21(26)18(5-2)23-19-13-7-6-10-15(19)3/h4,6-8,10-14,18,23,25H,1,5,9H2,2-3H3,(H,24,26)/b22-14-/t18-/m0/s1
InChIKeyMTCBXMQGZHVNCP-GFHXCNCHSA-N
XLogP3.77
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide
CID 4208582
(2R)-2-(2,4-dimethylanilino)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]butanamide
CID 135832800
(2R)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodoanilino)propanamide
CID 135868056
N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135679097
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 136849957
2-(4-chlorophenoxy)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]propanamide
CID 135685222
2-(3-cyanoanilino)-N-[(2-hydroxy-3-methylphenyl)methylideneamino]butanamide
CID 168875854
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135421756
2-anilino-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135490294
N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]naphthalene-1-carboxamide
CID 136663063
(2R)-2-anilino-N-[(E)-(2-hydroxyphenyl)methylideneamino]butanamide
CID 135764360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide?
The IUPAC name of (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide (CID 136670370) is (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide.
What is the SMILES notation for (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide?
The canonical SMILES for (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide is C=CCc1cccc(/C=N\NC(=O)[C@H](CC)Nc2ccccc2C)c1O.
What is the InChIKey of (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide?
The InChIKey is MTCBXMQGZHVNCP-GFHXCNCHSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-9-16-11-8-12-17(20(16)25)14-22-24-21(26)18(5-2)23-19-13-7-6-10-15(19)3/h4,6-8,10-14,18,23,25H,1,5,9H2,2-3H3,(H,24,26)/b22-14-/t18-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide?
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide has a molecular weight of 351.45 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide is sourced from PubChem (CID 136670370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).