(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide

C22H22IN3O — CID 28872870

IUPAC(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)[C@@H](C)Nc1ccc(I)c(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C22H22IN3O/c1-14-12-20(10-11-21(14)23)24-16(3)22(27)26-25-15(2)18-9-8-17-6-4-5-7-19(17)13-18/h4-13,16,24H,1-3H3,(H,26,27)/b25-15+/t16-/m1/s1
InChIKeyLROLSFAMJMEQSR-FYHAJLKWSA-N
MW471.34 g/mol
LogP5.09
Rot. Bonds5

About (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide

(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide (PubChem CID 28872870) has the molecular formula C22H22IN3O and a molecular weight of 471.34 g/mol. Its IUPAC name is (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide
PubChem CID28872870
Molecular FormulaC22H22IN3O
Molecular Weight471.34 g/mol
Exact Mass471.08
IUPAC Name(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide
SMILESC/C(=N\NC(=O)[C@@H](C)Nc1ccc(I)c(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C22H22IN3O/c1-14-12-20(10-11-21(14)23)24-16(3)22(27)26-25-15(2)18-9-8-17-6-4-5-7-19(17)13-18/h4-13,16,24H,1-3H3,(H,26,27)/b25-15+/t16-/m1/s1
InChIKeyLROLSFAMJMEQSR-FYHAJLKWSA-N
XLogP5.09
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2R)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390539
2-(4-methoxyanilino)-N-(1-naphthalen-2-ylethylideneamino)propanamide
CID 71960241
(2S)-2-(naphthalen-2-ylamino)-N-[(Z)-1-phenylethylideneamino]propanamide
CID 6858361
2-(4-ethoxyanilino)-N-(1-naphthalen-2-ylethylideneamino)propanamide
CID 71960214
(2S)-2-(2,4-dimethylanilino)-N-(1-naphthalen-2-ylethylideneamino)propanamide
CID 999697
(2R)-2-(4-methoxyanilino)-N-[(E)-1-phenylethylideneamino]propanamide
CID 5403118
2-(3,4-dimethylanilino)-N-naphthalen-2-ylpropanamide
CID 78666889
2-(3-chloroanilino)-N-[1-(4-methylphenyl)ethylideneamino]propanamide
CID 4654925
(2S)-2-anilino-N-[(Z)-1-(4-fluorophenyl)ethylideneamino]propanamide
CID 51414732
(2S)-N-[(Z)-benzylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390537
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390587
2-(4-chloroanilino)-N-[1-(4-methoxyphenyl)ethylideneamino]propanamide
CID 71960114

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide?
The IUPAC name of (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide (CID 28872870) is (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide.
What is the SMILES notation for (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide?
The canonical SMILES for (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide is C/C(=N\NC(=O)[C@@H](C)Nc1ccc(I)c(C)c1)c1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide?
The InChIKey is LROLSFAMJMEQSR-FYHAJLKWSA-N. The full InChI is InChI=1S/C22H22IN3O/c1-14-12-20(10-11-21(14)23)24-16(3)22(27)26-25-15(2)18-9-8-17-6-4-5-7-19(17)13-18/h4-13,16,24H,1-3H3,(H,26,27)/b25-15+/t16-/m1/s1.
What are the key properties of (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide?
(2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide has a molecular weight of 471.34 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-iodo-3-methylanilino)-N-[(E)-1-naphthalen-2-ylethylideneamino]propanamide is sourced from PubChem (CID 28872870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).