N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide

C20H22IN3O2 — CID 4208582

IUPACN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide
SMILESC=CCc1cccc(C=NNC(=O)C(C)Nc2ccc(I)c(C)c2)c1O
InChIInChI=1S/C20H22IN3O2/c1-4-6-15-7-5-8-16(19(15)25)12-22-24-20(26)14(3)23-17-9-10-18(21)13(2)11-17/h4-5,7-12,14,23,25H,1,6H2,2-3H3,(H,24,26)
InChIKeyGQBFZWXIOPFPSH-UHFFFAOYSA-N
MW463.32 g/mol
LogP3.98
Rot. Bonds7

About N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide

N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide (PubChem CID 4208582) has the molecular formula C20H22IN3O2 and a molecular weight of 463.32 g/mol. Its IUPAC name is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide.

Molecular Properties

Compound NameN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide
PubChem CID4208582
Molecular FormulaC20H22IN3O2
Molecular Weight463.32 g/mol
Exact Mass463.08
IUPAC NameN-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide
SMILESC=CCc1cccc(C=NNC(=O)C(C)Nc2ccc(I)c(C)c2)c1O
InChIInChI=1S/C20H22IN3O2/c1-4-6-15-7-5-8-16(19(15)25)12-22-24-20(26)14(3)23-17-9-10-18(21)13(2)11-17/h4-5,7-12,14,23,25H,1,6H2,2-3H3,(H,24,26)
InChIKeyGQBFZWXIOPFPSH-UHFFFAOYSA-N
XLogP3.98
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 53.98
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': 'iodine', '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

(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
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(2-methylanilino)butanamide
CID 136670370
(2S)-N-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 136849957
2-hydroxy-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]benzamide
CID 135715804
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 5213050
2-(4-chlorophenoxy)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]propanamide
CID 135685222
N-[(3-chloro-2-hydroxyphenyl)methylideneamino]-2-(3-fluoroanilino)propanamide
CID 175426939
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
2-(4-chloro-2-methylanilino)-N-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]acetamide
CID 135421756
N-(4-chlorophenyl)-N'-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]oxamide
CID 136822704

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide?
The IUPAC name of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide (CID 4208582) is N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide.
What is the SMILES notation for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide?
The canonical SMILES for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide is C=CCc1cccc(C=NNC(=O)C(C)Nc2ccc(I)c(C)c2)c1O.
What is the InChIKey of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide?
The InChIKey is GQBFZWXIOPFPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22IN3O2/c1-4-6-15-7-5-8-16(19(15)25)12-22-24-20(26)14(3)23-17-9-10-18(21)13(2)11-17/h4-5,7-12,14,23,25H,1,6H2,2-3H3,(H,24,26).
What are the key properties of N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide?
N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide has a molecular weight of 463.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-2-(4-iodo-3-methylanilino)propanamide is sourced from PubChem (CID 4208582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).