(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide

C24H25BrN2O5 — CID 29057178

IUPAC(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C24H25BrN2O5/c1-5-18(32-19-11-10-15-8-6-7-9-17(15)23(19)25)24(28)27-26-14-16-12-21(30-3)22(31-4)13-20(16)29-2/h6-14,18H,5H2,1-4H3,(H,27,28)/b26-14-/t18-/m0/s1
InChIKeyBVAKZCUHXLRCDO-GFEOOXAPSA-N
MW501.38 g/mol
LogP4.94
Rot. Bonds9

About (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide

(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide (PubChem CID 29057178) has the molecular formula C24H25BrN2O5 and a molecular weight of 501.38 g/mol. Its IUPAC name is (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
PubChem CID29057178
Molecular FormulaC24H25BrN2O5
Molecular Weight501.38 g/mol
Exact Mass500.09
IUPAC Name(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide
SMILESCC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1cc(OC)c(OC)cc1OC
InChIInChI=1S/C24H25BrN2O5/c1-5-18(32-19-11-10-15-8-6-7-9-17(15)23(19)25)24(28)27-26-14-16-12-21(30-3)22(31-4)13-20(16)29-2/h6-14,18H,5H2,1-4H3,(H,27,28)/b26-14-/t18-/m0/s1
InChIKeyBVAKZCUHXLRCDO-GFEOOXAPSA-N
XLogP4.94
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.38
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]butanamide
CID 29057172
N-[(E)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxybutanamide
CID 135620078
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 129439459
2-(1-bromonaphthalen-2-yl)oxy-N-[(2-prop-2-enoxynaphthalen-1-yl)methylideneamino]butanamide
CID 3658424
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[[(Z)-3-phenylprop-2-enylidene]amino]butanamide
CID 129438641
[4-[[2-(1-bromonaphthalen-2-yl)oxybutanoylhydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5116522
2-(2-bromophenoxy)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]propanamide
CID 3348101
(2R)-N-(3,4-dimethoxyphenyl)-2-naphthalen-1-yloxybutanamide
CID 92680294
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 5430737
N-[(E)-(5-bromo-2-ethoxyphenyl)methylideneamino]-2-(1-bromonaphthalen-2-yl)oxyacetamide
CID 6876568
(2S)-2-(2,4-dichlorophenoxy)-N-[(Z)-(2-oxo-1H-quinolin-3-yl)methylideneamino]butanamide
CID 136808208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide?
The IUPAC name of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide (CID 29057178) is (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide?
The canonical SMILES for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide is CC[C@H](Oc1ccc2ccccc2c1Br)C(=O)N/N=C\c1cc(OC)c(OC)cc1OC.
What is the InChIKey of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide?
The InChIKey is BVAKZCUHXLRCDO-GFEOOXAPSA-N. The full InChI is InChI=1S/C24H25BrN2O5/c1-5-18(32-19-11-10-15-8-6-7-9-17(15)23(19)25)24(28)27-26-14-16-12-21(30-3)22(31-4)13-20(16)29-2/h6-14,18H,5H2,1-4H3,(H,27,28)/b26-14-/t18-/m0/s1.
What are the key properties of (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide?
(2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide has a molecular weight of 501.38 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-bromonaphthalen-2-yl)oxy-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 29057178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).