(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide

C19H21IN2O4 — CID 94833769

IUPAC(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
SMILESCOc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OC
InChIInChI=1S/C19H21IN2O4/c1-25-17-11-13(10-15(20)19(17)26-2)12-21-22-18(24)9-8-16(23)14-6-4-3-5-7-14/h3-7,10-12,16,23H,8-9H2,1-2H3,(H,22,24)/b21-12-/t16-/m0/s1
InChIKeyIUDJUGQSWHWCEL-IXGURIBZSA-N
MW468.29 g/mol
LogP3.27
Rot. Bonds8

About (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide

(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide (PubChem CID 94833769) has the molecular formula C19H21IN2O4 and a molecular weight of 468.29 g/mol. Its IUPAC name is (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide.

Molecular Properties

Compound Name(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
PubChem CID94833769
Molecular FormulaC19H21IN2O4
Molecular Weight468.29 g/mol
Exact Mass468.05
IUPAC Name(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide
SMILESCOc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OC
InChIInChI=1S/C19H21IN2O4/c1-25-17-11-13(10-15(20)19(17)26-2)12-21-22-18(24)9-8-16(23)14-6-4-3-5-7-14/h3-7,10-12,16,23H,8-9H2,1-2H3,(H,22,24)/b21-12-/t16-/m0/s1
InChIKeyIUDJUGQSWHWCEL-IXGURIBZSA-N
XLogP3.27
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[(Z)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 94833771
2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3512736
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 3934588
(4R)-4-hydroxy-N-[(Z)-(4-methylphenyl)methylideneamino]-4-phenylbutanamide
CID 96886075
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]hexanediamide
CID 6152520
N-benzyl-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 3813231
N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4002249
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
N,N'-bis[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]heptanediamide
CID 6113773
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]nonanediamide
CID 98542039
(4S)-N-[(Z)-(3-bromophenyl)methylideneamino]-4-hydroxy-4-phenylbutanamide
CID 40650959

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide?
The IUPAC name of (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide (CID 94833769) is (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide.
What is the SMILES notation for (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide?
The canonical SMILES for (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide is COc1cc(/C=N\NC(=O)CC[C@H](O)c2ccccc2)cc(I)c1OC.
What is the InChIKey of (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide?
The InChIKey is IUDJUGQSWHWCEL-IXGURIBZSA-N. The full InChI is InChI=1S/C19H21IN2O4/c1-25-17-11-13(10-15(20)19(17)26-2)12-21-22-18(24)9-8-16(23)14-6-4-3-5-7-14/h3-7,10-12,16,23H,8-9H2,1-2H3,(H,22,24)/b21-12-/t16-/m0/s1.
What are the key properties of (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide?
(4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide has a molecular weight of 468.29 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-N-[(Z)-(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4-phenylbutanamide is sourced from PubChem (CID 94833769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).