(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

C20H23BrN2O2 — CID 7039261

IUPAC(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13(2)17-9-8-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-5-7-18(21)10-16/h5-13,15H,1-4H3,(H,23,24)/b22-12-/t15-/m0/s1
InChIKeyMQZZTRBJKWGZGL-QZDMBBGESA-N
MW403.32 g/mol
LogP4.80
Rot. Bonds6

About (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide

(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (PubChem CID 7039261) has the molecular formula C20H23BrN2O2 and a molecular weight of 403.32 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
PubChem CID7039261
Molecular FormulaC20H23BrN2O2
Molecular Weight403.32 g/mol
Exact Mass402.09
IUPAC Name(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
SMILESCc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N/N=C\c1cccc(Br)c1
InChIInChI=1S/C20H23BrN2O2/c1-13(2)17-9-8-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-5-7-18(21)10-16/h5-13,15H,1-4H3,(H,23,24)/b22-12-/t15-/m0/s1
InChIKeyMQZZTRBJKWGZGL-QZDMBBGESA-N
XLogP4.80
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 54.80
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'}

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Related Compounds

(2S)-2-(4-bromophenoxy)-N-[(3-bromophenyl)methylideneamino]propanamide
CID 1039690
N-[(3-bromophenyl)methylideneamino]-2-naphthalen-2-yloxypropanamide
CID 4061688
(2S)-2-(2-methyl-5-propan-2-ylphenoxy)-N-[[(Z)-3-phenylprop-2-enylidene]amino]propanamide
CID 129437604
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-nitrophenyl)methylideneamino]propanamide
CID 5123615
(2R)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 136794166
N-methyl-2-(2-methyl-5-propan-2-ylphenoxy)propanamide
CID 47115044
(2S)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784407
(2R)-2-(3-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135784413
(2R)-N-[(3-bromophenyl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 905815
2-(2-bromophenoxy)-N-[(3-fluorophenyl)methylideneamino]propanamide
CID 4539144
N-[(E)-(4-bromophenyl)methylideneamino]-2-(3,4-dimethylphenoxy)propanamide
CID 17169215
(2S)-2-(4-bromophenoxy)-N-[(Z)-(3-iodophenyl)methylideneamino]propanamide
CID 28839263

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The IUPAC name of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide (CID 7039261) is (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is Cc1ccc(C(C)C)cc1O[C@@H](C)C(=O)N/N=C\c1cccc(Br)c1.
What is the InChIKey of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
The InChIKey is MQZZTRBJKWGZGL-QZDMBBGESA-N. The full InChI is InChI=1S/C20H23BrN2O2/c1-13(2)17-9-8-14(3)19(11-17)25-15(4)20(24)23-22-12-16-6-5-7-18(21)10-16/h5-13,15H,1-4H3,(H,23,24)/b22-12-/t15-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide?
(2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide has a molecular weight of 403.32 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-bromophenyl)methylideneamino]-2-(2-methyl-5-propan-2-ylphenoxy)propanamide is sourced from PubChem (CID 7039261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).