N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide

C20H17Br2N3O2 — CID 4264339

IUPACN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
SMILESCC(Nc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H17Br2N3O2/c1-12(24-16-7-6-14-4-2-3-5-15(14)10-16)20(27)25-23-11-13-8-17(21)19(26)18(22)9-13/h2-12,24,26H,1H3,(H,25,27)
InChIKeyZUJZTWMLRLGWNV-UHFFFAOYSA-N
MW491.18 g/mol
LogP5.02
Rot. Bonds5

About N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide

N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide (PubChem CID 4264339) has the molecular formula C20H17Br2N3O2 and a molecular weight of 491.18 g/mol. Its IUPAC name is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
PubChem CID4264339
Molecular FormulaC20H17Br2N3O2
Molecular Weight491.18 g/mol
Exact Mass488.97
IUPAC NameN-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
SMILESCC(Nc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C20H17Br2N3O2/c1-12(24-16-7-6-14-4-2-3-5-15(14)10-16)20(27)25-23-11-13-8-17(21)19(26)18(22)9-13/h2-12,24,26H,1H3,(H,25,27)
InChIKeyZUJZTWMLRLGWNV-UHFFFAOYSA-N
XLogP5.02
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.18
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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

(2S)-N-[(Z)-benzylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390537
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-(2-methylhydrazinyl)-2-(naphthalen-2-ylamino)-3-oxopropanamide
CID 143711819
(2S)-N-[(Z)-(4-methylphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390587
(2S)-2-(naphthalen-2-ylamino)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]propanamide
CID 7784433
(2S)-N-[(2-chlorophenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 1278023
(2S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390583
2-(3-chloroanilino)-N-(naphthalen-2-ylmethylideneamino)propanamide
CID 3917683
(2S)-2-(3-chloroanilino)-N-[(Z)-naphthalen-2-ylmethylideneamino]propanamide
CID 5498491
(2R)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 136858303
(2S)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 135688928
(2S)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5397743
(2R)-N-[(Z)-(5-methylfuran-2-yl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5397742

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The IUPAC name of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide (CID 4264339) is N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide.
What is the SMILES notation for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The canonical SMILES for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide is CC(Nc1ccc2ccccc2c1)C(=O)NN=Cc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
The InChIKey is ZUJZTWMLRLGWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Br2N3O2/c1-12(24-16-7-6-14-4-2-3-5-15(14)10-16)20(27)25-23-11-13-8-17(21)19(26)18(22)9-13/h2-12,24,26H,1H3,(H,25,27).
What are the key properties of N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide?
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide has a molecular weight of 491.18 g/mol, XLogP of 5.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide is sourced from PubChem (CID 4264339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).