(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide

C23H18BrN3O2 — CID 126204080

IUPAC(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide
SMILESN#C[C@H](C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O2/c24-20-10-6-18(7-11-20)16-29-21-12-8-17(9-13-21)15-26-27-23(28)22(14-25)19-4-2-1-3-5-19/h1-13,15,22H,16H2,(H,27,28)/b26-15-/t22-/m0/s1
InChIKeyQGKNFFZMKMJWIW-XPUNOZPZSA-N
MW448.32 g/mol
LogP4.79
Rot. Bonds7

About (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide

(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide (PubChem CID 126204080) has the molecular formula C23H18BrN3O2 and a molecular weight of 448.32 g/mol. Its IUPAC name is (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide
PubChem CID126204080
Molecular FormulaC23H18BrN3O2
Molecular Weight448.32 g/mol
Exact Mass447.06
IUPAC Name(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide
SMILESN#C[C@H](C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1
InChIInChI=1S/C23H18BrN3O2/c24-20-10-6-18(7-11-20)16-29-21-12-8-17(9-13-21)15-26-27-23(28)22(14-25)19-4-2-1-3-5-19/h1-13,15,22H,16H2,(H,27,28)/b26-15-/t22-/m0/s1
InChIKeyQGKNFFZMKMJWIW-XPUNOZPZSA-N
XLogP4.79
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cyano-2-phenyl-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126213918
(2R)-2-cyano-N-[(Z)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126201806
N-[(E)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 21380160
(2R)-2-hydroxy-2-phenyl-N-[(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 1368192
N-(benzylideneamino)-4-[(4-bromophenyl)methoxy]benzamide
CID 171131767
(2R)-2-cyano-N-[(Z)-[4-[(4-cyanophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-2-phenylacetamide
CID 126204131
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-2-phenylacetamide
CID 126210762
N-[1-[2-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3664195
N-[(4-bromophenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462678
2-(4-bromoanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126367989
2-benzylsulfanyl-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 94849963
N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitrophenyl)acetamide
CID 94847972

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The IUPAC name of (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide (CID 126204080) is (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide.
What is the SMILES notation for (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The canonical SMILES for (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide is N#C[C@H](C(=O)N/N=C\c1ccc(OCc2ccc(Br)cc2)cc1)c1ccccc1.
What is the InChIKey of (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide?
The InChIKey is QGKNFFZMKMJWIW-XPUNOZPZSA-N. The full InChI is InChI=1S/C23H18BrN3O2/c24-20-10-6-18(7-11-20)16-29-21-12-8-17(9-13-21)15-26-27-23(28)22(14-25)19-4-2-1-3-5-19/h1-13,15,22H,16H2,(H,27,28)/b26-15-/t22-/m0/s1.
What are the key properties of (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide?
(2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide has a molecular weight of 448.32 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-cyano-2-phenylacetamide is sourced from PubChem (CID 126204080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).