(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide

C24H19BrN2O2 — CID 129439639

IUPAC(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H19BrN2O2/c1-16(29-20-12-10-19(25)11-13-20)24(28)27-26-15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-16H,1H3,(H,27,28)/t16-/m0/s1
InChIKeyNQEGDNXMFIUDPP-INIZCTEOSA-N
MW447.33 g/mol
LogP5.67
Rot. Bonds5

About (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide

(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide (PubChem CID 129439639) has the molecular formula C24H19BrN2O2 and a molecular weight of 447.33 g/mol. Its IUPAC name is (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
PubChem CID129439639
Molecular FormulaC24H19BrN2O2
Molecular Weight447.33 g/mol
Exact Mass446.06
IUPAC Name(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
SMILESC[C@H](Oc1ccc(Br)cc1)C(=O)NN=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C24H19BrN2O2/c1-16(29-20-12-10-19(25)11-13-20)24(28)27-26-15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-16H,1H3,(H,27,28)/t16-/m0/s1
InChIKeyNQEGDNXMFIUDPP-INIZCTEOSA-N
XLogP5.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.33
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide
CID 129439640
(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
2-(4-bromophenoxy)-N-(ethylideneamino)propanamide
CID 4633825
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
(2S)-2-(4-bromophenoxy)-N-[(Z)-(3-iodophenyl)methylideneamino]propanamide
CID 28839263
2-(4-bromophenoxy)-N-[(Z)-(4-methylphenyl)methylideneamino]propanamide
CID 6167380
(2R)-2-(4-bromophenoxy)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136766953
2-(4-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135659445
2-(4-bromophenoxy)-N-[[4-(dimethylamino)phenyl]methylideneamino]propanamide
CID 2853248
N-[(E)-(2-hydroxyphenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 135472410
[1-[(2-naphthalen-2-yloxypropanoylhydrazinylidene)methyl]naphthalen-2-yl] benzoate
CID 4152788
2-(4-bromophenoxy)-N-[(2,3-dichlorophenyl)methylideneamino]propanamide
CID 4671273

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The IUPAC name of (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide (CID 129439639) is (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The canonical SMILES for (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide is C[C@H](Oc1ccc(Br)cc1)C(=O)NN=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
The InChIKey is NQEGDNXMFIUDPP-INIZCTEOSA-N. The full InChI is InChI=1S/C24H19BrN2O2/c1-16(29-20-12-10-19(25)11-13-20)24(28)27-26-15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-16H,1H3,(H,27,28)/t16-/m0/s1.
What are the key properties of (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide?
(2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide has a molecular weight of 447.33 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(anthracen-9-ylmethylideneamino)-2-(4-bromophenoxy)propanamide is sourced from PubChem (CID 129439639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).